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database.RData__PART.csv
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"...1";"ID";"CASRN";"DTXSID";"Name";"IUPAC.NAME";"Molecular.formula";"SMILES";"InChI.String";"InChIKey";"Averagre.mass..amu.";"Monoisotopic.mass..amu.";"ORLD50";"DMLC50";"TPIGC50";"FMLC50";"DT";"AM";"ToxPi"
1;1;"112-80-1";"DTXSID1025809";"Oleic acid";"(9Z)-Octadec-9-enoic acid";"C18H34O2";"CCCCCCCCC=CCCCCCCCC(O)=O";"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-";"ZQPPMHVWECSIRJ-KTKRTIGZSA-N";"282.468";"282.2558803";"1.05";"5.17";"5.97";"3.14";"0.56";"0";"0.1686"
2;2;"112-85-6";"DTXSID3026930";"Docosanoic acid";"Docosanoic acid";"C22H44O2";"CCCCCCCCCCCCCCCCCCCCCC(O)=O";"InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)";"UKMSUNONTOPOIO-UHFFFAOYSA-N";"340.592";"340.3341307";"N/A";"5.15";"6.86";"6.66";"0.56";"-0.04";"-"
3;3;"1163-19-5";"DTXSID9020376";"1,1'-Oxybis[2,3,4,5,6-pentabromobenzene]";"1,1'-Oxybis(pentabromobenzene)";"C12Br10O";"BrC1=C(Br)C(Br)=C(OC2=C(Br)C(Br)=C(Br)C(Br)=C2Br)C(Br)=C1Br";"InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21)5(17)2(14)6(18)10(12)22";"WHHGLZMJPXIBIX-UHFFFAOYSA-N";"959.171";"949.178295";"N/A";"9.95";"N/A";"10.07";"N/A";"0";"0.0561"
4;4;"143-07-7";"DTXSID5021590";"Dodecanoic acid";"Dodecanoic acid";"C12H24O2";"CCCCCCCCCCCC(O)=O";"InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)";"POULHZVOKOAJMA-UHFFFAOYSA-N";"200.322";"200.17763";"1.22";"4.54";"4.23";"5.09";"0.56";"0";"0.2254"
5;5;"50-29-3";"DTXSID4020375";"Dichlorodiphenyltrichloroethane";"1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene)";"C14H9Cl5";"ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl";"InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H";"YVGGHNCTFXOJCH-UHFFFAOYSA-N";"354.48";"351.9146888";"3.61";"8.27";"5.94";"7.27";"0.42";"0";"0.2875"
6;6;"506-30-9";"DTXSID1060134";"Eicosanoic acid";"Icosanoic acid";"C20H40O2";"CCCCCCCCCCCCCCCCCCCC(O)=O";"InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)";"VKOBVWXKNCXXDE-UHFFFAOYSA-N";"312.538";"312.3028305";"N/A";"5.16";"6.41";"6.16";"0.56";"-0.06";"-"
7;7;"544-63-8";"DTXSID6021666";"Tetradecanoic acid";"Tetradecanoic acid";"C14H28O2";"CCCCCCCCCCCCCC(O)=O";"InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)";"TUNFSRHWOTWDNC-UHFFFAOYSA-N";"228.376";"228.2089301";"N/A";"4.77";"4.84";"5.5";"0.55";"0";"0.2333"
8;8;"1957-10-3";"DTXSID2021602";"Hexadecanoic acid";"Hexadecanoic acid";"C16H32O2";"CCCCCCCCCCCCCCCC(O)=O";"InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)";"IPCSVZSSVZVIGE-UHFFFAOYSA-N";"256.43";"256.2402303";"N/A";"4.9";"5.46";"5.66";"0.43";"0";"0.1629"
9;9;"58-89-9";"DTXSID2020686";"Lindane";"(1R,2S,3r,4R,5S,6r)-1,2,3,4,5,6-Hexachlorocyclohexane";"C6H6Cl6";"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl";"InChI=1/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+";"JLYXXMFPNIAWKQ-GNIYUCBRSA-N";"290.81";"287.8600664";"3.46";"5.39";"N/A";"4.73";"0";"0.23";"0.2177"
10;10;"60-33-3";"DTXSID2025505";"Linoleic acid";"(9Z,12Z)-Octadeca-9,12-dienoic acid";"C18H32O2";"CCCCCC=CCC=CCCCCCCCC(O)=O";"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-";"OYHQOLUKZRVURQ-HZJYTTRNSA-N";"280.452";"280.2402303";"N/A";"5.28";"5.76";"5.89";"0.7";"0";"0.2437"
11;11;"84-66-2";"DTXSID7021780";"Diethyl phthalate";"Diethyl benzene-1,2-dicarboxylate";"C12H14O4";"CCOC(=O)C1=CC=CC=C1C(=O)OCC";"InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3";"FLKPEMZONWLCSK-UHFFFAOYSA-N";"222.24";"222.0892089";"1.41";"3.6";"3.23";"4.12";"0.75";"0";"0.0524"
12;12;"85-68-7";"DTXSID3020205";"Benzyl butyl phthalate";"Benzyl butyl benzene-1,2-dicarboxylate";"C19H20O4";"CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1";"InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3";"IRIAEXORFWYRCZ-UHFFFAOYSA-N";"312.365";"312.1361591";"2.13";"5.19";"5.18";"5.22";"0.75";"0";"0.1755"
13;13;"1980-5-7";"DTXSID7020182";"Bisphenol A";"4,4'-(Propane-2,2-diyl)diphenol";"C15H16O2";"CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1";"InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3";"IISBACLAFKSPIT-UHFFFAOYSA-N";"228.291";"228.1150298";"1.85";"4.3";"4.63";"4.69";"0.71";"0";"0.3842"
14;14;"100-02-7";"DTXSID0021834";"4-Nitrophenol";"4-Nitrophenol";"C6H5NO3";"OC1=CC=C(C=C1)N(=O)=O";"InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H";"BTJIUGUIPKRLHP-UHFFFAOYSA-N";"139.11";"139.026943";"2.84";"4.02";"4.42";"3.53";"0.28";"0";"0.1378"
15;15;"101-20-2";"DTXSID4026214";"Triclocarban";"N-(4-Chlorophenyl)-N'-(3,4-dichlorophenyl)urea";"C13H9Cl3N2O";"ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=C2)C=C1";"InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)";"ICUTUKXCWQYESQ-UHFFFAOYSA-N";"315.58";"313.978046";"N/A";"7.48";"N/A";"6.54";"0.73";"0";"0.3422"
16;16;"10265-92-6";"DTXSID6024177";"Methamidophos";"O,S-Dimethyl phosphoramidothioate";"C2H8NO2PS";"COP(N)(=O)SC";"InChI=1/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)";"NNKVPIKMPCQWCG-UHFFFAOYSA-N";"141.12";"141.0013367";"4.28";"6.62";"N/A";"N/A";"0.82";"0.38";"0.1229"
17;17;"106-48-9";"DTXSID1021871";"4-Chlorophenol";"4-Chlorophenol";"C6H5ClO";"OC1=CC=C(Cl)C=C1";"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H";"WXNZTHHGJRFXKQ-UHFFFAOYSA-N";"128.56";"128.0028925";"2.28";"4.43";"3.54";"4.46";"N/A";"0";"0.0737"
18;18;"107-66-4";"DTXSID3040728";"Phosphoric acid, dibutyl ester";"Dibutyl hydrogen phosphate";"C8H19O4P";"CCCCOP(O)(=O)OCCCC";"InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)";"JYFHYPJRHGVZDY-UHFFFAOYSA-N";"210.21";"210.1020961";"1.82";"5.55";"N/A";"4.68";"0.88";"0.37";"0.0992"
19;19;"108-95-2";"DTXSID5021124";"Phenol";"Phenol";"C6H6O";"OC1=CC=CC=C1";"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H";"ISWSIDIOOBJBQZ-UHFFFAOYSA-N";"94.113";"94.04186481";"2.47";"3.85";"2.65";"3.5";"0.58";"0";"0.1804"
20;20;"120-83-2";"DTXSID1020439";"2,4-Dichlorophenol";"2,4-Dichlorophenol";"C6H4Cl2O";"OC1=C(Cl)C=C(Cl)C=C1";"InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H";"HFZWRUODUSTPEG-UHFFFAOYSA-N";"163";"161.9639201";"3.54";"4.8";"4.04";"4.3";"0.18";"0";"0.2176"
21;21;"131-57-7";"DTXSID3022405";"2-Hydroxy-4-methoxybenzophenone";"(2-Hydroxy-4-methoxyphenyl)(phenyl)methanone";"C14H12O3";"COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1";"InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3";"DXGLGDHPHMLXJC-UHFFFAOYSA-N";"228.247";"228.0786442";"1.49";"4.7";"4.42";"4.52";"0.78";"0";"0.176"
22;22;"134-62-3";"DTXSID2021995";"DEET";"N,N-Diethyl-3-methylbenzamide";"C12H17NO";"CCN(CC)C(=O)C1=CC=CC(C)=C1";"InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3";"MMOXZBCLCQITDF-UHFFFAOYSA-N";"191.274";"191.1310142";"1.99";"3.08";"3.47";"3.24";"0.57";"0";"0.0212"
23;23;"135-19-3";"DTXSID5027061";"2-Naphthalenol";"Naphthalen-2-ol";"C10H8O";"OC1=CC2=C(C=CC=C2)C=C1";"InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H";"JWAZRIHNYRIHIV-UHFFFAOYSA-N";"144.173";"144.0575149";"1.87";"4.61";"3.79";"4.62";"0.54";"0";"0.2473"
24;24;"140-66-9";"DTXSID9022360";"4-(1,1,3,3-Tetramethylbutyl)phenol";"4-(2,4,4-Trimethylpentan-2-yl)phenol";"C14H22O";"CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1";"InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3";"ISAVYTVYFVQUDY-UHFFFAOYSA-N";"206.329";"206.1670653";"1.65";"6.36";"5.1";"4.65";"0.75";"0";"0.3284"
25;25;"1563-38-8";"DTXSID2027414";"2,3-Dihydro-2,2-dimethyl-7-benzofuranol";"2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-ol";"C10H12O2";"CC1(C)CC2=C(O1)C(O)=CC=C2";"InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3";"WJGPNUBJBMCRQH-UHFFFAOYSA-N";"164.204";"164.0837296";"N/A";"4.32";"3.38";"3.57";"0.81";"0.01";"0.0833"
26;26;"1912-24-9";"DTXSID9020112";"Atrazine";"6-Chloro-N~2~-ethyl-N~4~-(propan-2-yl)-1,3,5-triazine-2,4-diamine";"C8H14ClN5";"CCNC1=NC(NC(C)C)=NC(Cl)=N1";"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)";"MXWJVTOOROXGIU-UHFFFAOYSA-N";"215.69";"215.0937732";"2.51";"3.6";"N/A";"4.16";"0.56";"0";"0.2898"
27;27;"298-06-6";"DTXSID6027133";"O,O-Diethyl dithiophosphate";"O,O-Diethyl hydrogen phosphorodithioate";"C4H11O2PS2";"CCOP(S)(=S)OCC";"InChI=1S/C4H11O2PS2/c1-3-5-7(8,9)6-4-2/h3-4H2,1-2H3,(H,8,9)";"IRDLUHRVLVEUHA-UHFFFAOYSA-N";"186.22";"185.9938089";"1.62";"7.15";"N/A";"3.66";"0.65";"0.67";"0.0945"
28;28;"3380-34-5";"DTXSID5032498";"Triclosan";"5-Chloro-2-(2,4-dichlorophenoxy)phenol";"C12H7Cl3O2";"OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1";"InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H";"XEFQLINVKFYRCS-UHFFFAOYSA-N";"289.54";"287.9511626";"1.89";"6.11";"5.57";"5.99";"0.63";"0.4";"0.3349"
29;29;"57-13-6";"DTXSID4021426";"Urea";"Urea";"CH4N2O";"NC(N)=O";"InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)";"XSQUKJJJFZCRTK-UHFFFAOYSA-N";"60.056";"60.03236276";"0.85";"3.04";"N/A";"2.11";"0.99";"0";"0.1078"
30;30;"583-78-8";"DTXSID7025003";"2,5-Dichlorophenol";"2,5-Dichlorophenol";"C6H4Cl2O";"OC1=CC(Cl)=CC=C1Cl";"InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H";"RANCECPPZPIPNO-UHFFFAOYSA-N";"163";"161.9639201";"2.45";"4.72";"4.13";"4.37";"0.8";"0";"0.1545"
31;31;"60-51-5";"DTXSID7020479";"Dimethoate";"O,O-Dimethyl S-[2-(methylamino)-2-oxoethyl] phosphorodithioate";"C5H12NO3PS2";"CNC(=O)CSP(=S)(OC)OC";"InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)";"MCWXGJITAZMZEV-UHFFFAOYSA-N";"229.25";"228.9996226";"3.58";"5.13";"N/A";"4.34";"0.72";"1";"0.1837"
32;32;"1976-3-9";"DTXSID1021378";"Trichloroacetic acid";"Trichloroacetic acid";"C2HCl3O2";"OC(=O)C(Cl)(Cl)Cl";"InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)";"YNJBWRMUSHSURL-UHFFFAOYSA-N";"163.38";"161.9042124";"N/A";"4.13";"3.6";"1.91";"1";"0";"0.075"
33;33;"1980-9-1";"DTXSID3022409";"4,4'-Sulfonyldiphenol";"4,4'-Sulfonyldiphenol";"C12H10O4S";"OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1";"InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H";"VPWNQTHUCYMVMZ-UHFFFAOYSA-N";"250.27";"250.02998";"1.74";"4.51";"3.87";"4.16";"0.67";"0";"0.1771"
34;34;"1988-6-2";"DTXSID5021386";"2,4,6-Trichlorophenol";"2,4,6-Trichlorophenol";"C6H3Cl3O";"OC1=C(Cl)C=C(Cl)C=C1Cl";"InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H";"LINPIYWFGCPVIE-UHFFFAOYSA-N";"197.44";"195.9249478";"2.38";"4.5";"4.41";"4.64";"N/A";"0";"0.1681"
35;35;"90-15-3";"DTXSID6021793";"1-Naphthol";"Naphthalen-1-ol";"C10H8O";"OC1=CC=CC2=CC=CC=C12";"InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H";"KJCVRFUGPWSIIH-UHFFFAOYSA-N";"144.173";"144.0575149";"1.89";"4.43";"3.75";"4.54";"0.51";"0";"0.2682"
36;36;"90-43-7";"DTXSID2021151";"2-Phenylphenol";"[1,1'-Biphenyl]-2-ol";"C12H10O";"OC1=C(C=CC=C1)C1=CC=CC=C1";"InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H";"LLEMOWNGBBNAJR-UHFFFAOYSA-N";"170.211";"170.0731649";"1.93";"5.38";"4.09";"4.51";"0.8";"0.1";"0.3444"
37;37;"94-75-7";"DTXSID0020442";"2,4-Dichlorophenoxyacetic acid";"(2,4-Dichlorophenoxy)acetic acid";"C8H6Cl2O3";"OC(=O)COC1=C(Cl)C=C(Cl)C=C1";"InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)";"OVSKIKFHRZPJSS-UHFFFAOYSA-N";"221.03";"219.9693995";"2.77";"3.78";"3.95";"2.92";"0.52";"0";"0.1193"
38;38;"98-92-0";"DTXSID2020929";"Niacinamide";"Pyridine-3-carboxamide";"C6H6N2O";"NC(=O)C1=CC=CN=C1";"InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)";"DFPAKSUCGFBDDF-UHFFFAOYSA-N";"122.127";"122.0480128";"1.54";"2.93";"1.97";"2.33";"0";"0";"0.0724"
39;39;"67-66-3";"DTXSID1020306";"Chloroform";"Trichloromethane";"CHCl3";"ClC(Cl)Cl";"InChI=1S/CHCl3/c2-1(3)4/h1H";"HEDRZPFGACZZDS-UHFFFAOYSA-N";"119.37";"117.9143831";"2.23";"3.25";"3.11";"3.09";"0.79";"0";"0.0302"
40;40;"1979-11-8";"DTXSID4020901";"Chloroacetic acid";"Chloroacetic acid";"C2H3ClO2";"OC(=O)CCl";"InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)";"FOCAUTSVDIKZOP-UHFFFAOYSA-N";"94.49";"93.982157";"3.23";"2.8";"2.61";"2.66";"0.93";"0";"0.0306"
41;41;"100-00-5";"DTXSID5020281";"1-Chloro-4-nitrobenzene";"1-Chloro-4-nitrobenzene";"C6H4ClNO2";"[O-][N+](=O)C1=CC=C(Cl)C=C1";"InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H";"CZGCEKJOLUNIFY-UHFFFAOYSA-N";"157.55";"156.9930561";"2.57";"4.31";"3.43";"4.24";"0.32";"1";"0.196"
42;42;"100-01-6";"DTXSID8020961";"4-Nitroaniline";"4-Nitroaniline";"C6H6N2O2";"NC1=CC=C(C=C1)N(=O)=O";"InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2";"TYMLOMAKGOJONV-UHFFFAOYSA-N";"138.126";"138.0429274";"2.27";"4.19";"4.12";"3.08";"0.25";"1";"0.1673"
43;43;"100-18-5";"DTXSID2026652";"1,4-Diisopropylbenzene";"1,4-Di(propan-2-yl)benzene";"C12H18";"CC(C)C1=CC=C(C=C1)C(C)C";"InChI=1S/C12H18/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5-10H,1-4H3";"SPPWGCYEYAMHDT-UHFFFAOYSA-N";"162.276";"162.1408506";"N/A";"5.14";"4.05";"4.75";"0.72";"N/A";"0.1613"
44;44;"100-20-9";"DTXSID7026653";"1,4-Benzenedicarbonyl dichloride";"Benzene-1,4-dicarbonyl dichloride";"C8H4Cl2O2";"ClC(=O)C1=CC=C(C=C1)C(Cl)=O";"InChI=1S/C8H4Cl2O2/c9-7(11)5-1-2-6(4-3-5)8(10)12/h1-4H";"LXEJRKJRKIFVNY-UHFFFAOYSA-N";"203.02";"201.9588348";"1.91";"4.22";"N/A";"4.55";"0.29";"1";"0.0272"
45;45;"100-21-0";"DTXSID6026080";"Terephthalic acid";"Benzene-1,4-dicarboxylic acid";"C8H6O4";"OC(=O)C1=CC=C(C=C1)C(O)=O";"InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)";"KKEYFWRCBNTPAC-UHFFFAOYSA-N";"166.132";"166.0266087";"N/A";"3.19";"1.64";"3.81";"0.4";"0";"0.099"
46;46;"1002-69-3";"DTXSID5027352";"1-Chlorodecane";"1-Chlorodecane";"C10H21Cl";"CCCCCCCCCCCl";"InChI=1S/C10H21Cl/c1-2-3-4-5-6-7-8-9-10-11/h2-10H2,1H3";"ZTEHOZMYMCEYRM-UHFFFAOYSA-N";"176.73";"176.1331784";"N/A";"4.71";"4.76";"5.52";"0.54";"0.04";"0.0379"
47;47;"100-29-8";"DTXSID7026655";"1-Ethoxy-4-nitrobenzene";"1-Ethoxy-4-nitrobenzene";"C8H9NO3";"CCOC1=CC=C(C=C1)N(=O)=O";"InChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3";"NWPKEYHUZKMWKJ-UHFFFAOYSA-N";"167.164";"167.0582432";"1.71";"4.01";"3.83";"3.98";"0.54";"1";"0.167"
48;48;"100-37-8";"DTXSID5021837";"N,N-Diethylethanolamine";"2-(Diethylamino)ethan-1-ol";"C6H15NO";"CCN(CC)CCO";"InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3";"BFSVOASYOCHEOV-UHFFFAOYSA-N";"117.192";"117.1153641";"1.96";"2.57";"1.5";"1.82";"0.36";"0";"0.1907"
49;49;"10042-59-8";"DTXSID9029302";"2-Propyl-1-heptanol";"2-Propylheptan-1-ol";"C10H22O";"CCCCCC(CO)CCC";"InChI=1/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3";"YLQLIQIAXYRMDL-UHFFFAOYSA-N";"158.285";"158.1670653";"N/A";"3.66";"3.6";"4.42";"0.8";"0.01";"0.0953"
50;50;"100-44-7";"DTXSID0020153";"Benzyl chloride";"(Chloromethyl)benzene";"C7H7Cl";"ClCC1=CC=CC=C1";"InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2";"KCXMKQUNVWSEMD-UHFFFAOYSA-N";"126.58";"126.0236279";"2.01";"4.24";"3.06";"4.4";"0.34";"1";"0.1079"
51;51;"100-46-9";"DTXSID5021839";"Benzylamine";"1-Phenylmethanamine";"C7H9N";"NCC1=CC=CC=C1";"InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2";"WGQKYBSKWIADBV-UHFFFAOYSA-N";"107.156";"107.0734993";"N/A";"4.11";"2.76";"3.02";"0.2";"0.19";"0.0539"
52;52;"100-47-0";"DTXSID7021491";"Benzonitrile";"Benzonitrile";"C7H5N";"N#CC1=CC=CC=C1";"InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H";"JFDZBHWFFUWGJE-UHFFFAOYSA-N";"103.124";"103.0421992";"N/A";"4.15";"2.48";"3";"0.15";"0";"0.0722"
53;53;"100-48-1";"DTXSID9041528";"4-Pyridinecarbonitrile";"Pyridine-4-carbonitrile";"C6H4N2";"N#CC1=CC=NC=C1";"InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H";"GPHQHTOMRSGBNZ-UHFFFAOYSA-N";"104.112";"104.0374481";"N/A";"3.84";"2.18";"2.73";"0.49";"0.01";"0.0439"
54;54;"100-50-5";"DTXSID1026661";"3-Cyclohexene-1-carboxaldehyde";"Cyclohex-3-ene-1-carbaldehyde";"C7H10O";"O=CC1CCC=CC1";"InChI=1/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2";"DCFDVJPDXYGCOK-UHFFFAOYSA-N";"110.156";"110.0731649";"1.68";"3.79";"3.38";"3.99";"0.24";"0.23";"0.0279"
55;55;"100-51-6";"DTXSID5020152";"Benzyl alcohol";"Phenylmethanol";"C7H8O";"OCC1=CC=CC=C1";"InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2";"WVDDGKGOMKODPV-UHFFFAOYSA-N";"108.14";"108.0575149";"1.94";"3.53";"2.17";"2.37";"0.24";"0";"0.1304"
56;56;"100-52-7";"DTXSID8039241";"Benzaldehyde";"Benzaldehyde";"C7H6O";"O=CC1=CC=CC=C1";"InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H";"HUMNYLRZRPPJDN-UHFFFAOYSA-N";"106.124";"106.0418648";"1.91";"3.98";"2.8";"3.92";"0.19";"0";"0.0464"
57;57;"100-53-8";"DTXSID6026664";"Benzenemethanethiol";"Phenylmethanethiol";"C7H8S";"SCC1=CC=CC=C1";"InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2";"UENWRTRMUIOCKN-UHFFFAOYSA-N";"124.2";"124.0346714";"2.4";"4.97";"3.91";"3.65";"0.15";"0";"0.047"
58;58;"100-54-9";"DTXSID1026665";"3-Pyridinecarbonitrile";"Pyridine-3-carbonitrile";"C6H4N2";"N#CC1=CN=CC=C1";"InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H";"GZPHSAQLYPIAIN-UHFFFAOYSA-N";"104.112";"104.0374481";"1.94";"3.9";"2.26";"2.72";"0.11";"0.05";"0.0396"
59;59;"100-63-0";"DTXSID8021147";"Phenylhydrazine";"Phenylhydrazine";"C6H8N2";"NNC1=CC=CC=C1";"InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2";"HKOOXMFOFWEVGF-UHFFFAOYSA-N";"108.144";"108.0687483";"2.76";"4.2";"2.56";"2.85";"0.3";"1";"0.2192"
60;60;"100-64-1";"DTXSID4021842";"Cyclohexanone oxime";"N-Cyclohexylidenehydroxylamine";"C6H11NO";"O=NC1CCCCC1";"InChI=1S/C6H11NO/c8-7-6-4-2-1-3-5-6/h8H,1-5H2";"VEZUQRBDRNJBJY-UHFFFAOYSA-N";"113.16";"113.084064";"N/A";"N/A";"N/A";"N/A";"0.28";"0.98";"0.0337"
61;61;"100-69-6";"DTXSID1026667";"2-Vinylpyridine";"2-Ethenylpyridine";"C7H7N";"C=CC1=CC=CC=N1";"InChI=1S/C7H7N/c1-2-7-5-3-4-6-8-7/h2-6H,1H2";"KGIGUEBEKRSTEW-UHFFFAOYSA-N";"105.14";"105.0578492";"3.02";"3.87";"2.49";"3.67";"0.49";"0";"0.08"
62;62;"100-70-9";"DTXSID9021843";"2-Pyridinecarbonitrile";"Pyridine-2-carbonitrile";"C6H4N2";"N#CC1=NC=CC=C1";"InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H";"FFNVQNRYTPFDDP-UHFFFAOYSA-N";"104.112";"104.0374481";"N/A";"3.69";"2.17";"2.16";"0.12";"0.06";"0.0396"
63;63;"100-74-3";"DTXSID5025312";"N-Ethylmorpholine";"4-Ethylmorpholine";"C6H13NO";"CCN1CCOCC1";"InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3";"HVCNXQOWACZAFN-UHFFFAOYSA-N";"115.176";"115.099714";"1.81";"2.64";"1.91";"1.88";"0.06";"1";"0.0257"
64;64;"10081-67-1";"DTXSID0027721";"4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline";"4-(2-Phenylpropan-2-yl)-N-[4-(2-phenylpropan-2-yl)phenyl]aniline";"C30H31N";"CC(C)(C1=CC=CC=C1)C1=CC=C(NC2=CC=C(C=C2)C(C)(C)C2=CC=CC=C2)C=C1";"InChI=1S/C30H31N/c1-29(2,23-11-7-5-8-12-23)25-15-19-27(20-16-25)31-28-21-17-26(18-22-28)30(3,4)24-13-9-6-10-14-24/h5-22,31H,1-4H3";"UJAWGGOCYUPCPS-UHFFFAOYSA-N";"405.585";"405.24565";"N/A";"6.07";"N/A";"7.59";"0.69";"0.1";"0.1666"
65;65;"100-97-0";"DTXSID6020692";"Methenamine";"1,3,5,7-Tetraazatricyclo[3.3.1.1~3,7~]decane";"C6H12N4";"C1N2CN3CN1CN(C2)C3";"InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2";"VKYKSIONXSXAKP-UHFFFAOYSA-N";"140.19";"140.1061964";"N/A";"1.91";"N/A";"0.45";"1.07";"1";"0.1154"
66;66;"101-02-0";"DTXSID0026252";"Triphenyl phosphite";"Triphenyl phosphite";"C18H15O3P";"O(P(OC1=CC=CC=C1)OC1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C18H15O3P/c1-4-10-16(11-5-1)19-22(20-17-12-6-2-7-13-17)21-18-14-8-3-9-15-18/h1-15H";"HVLLSGMXQDNUAL-UHFFFAOYSA-N";"310.289";"310.0758813";"2.84";"N/A";"N/A";"N/A";"0.39";"0";"0.2035"
67;67;"101-05-3";"DTXSID9020089";"Anilazine";"4,6-Dichloro-N-(2-chlorophenyl)-1,3,5-triazin-2-amine";"C9H5Cl3N4";"ClC1=CC=CC=C1NC1=NC(Cl)=NC(Cl)=N1";"InChI=1S/C9H5Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H,(H,13,14,15,16)";"IMHBYKMAHXWHRP-UHFFFAOYSA-N";"275.52";"273.9579793";"2.01";"4.6";"4.59";"5.02";"0.61";"0.16";"0.1049"
68;68;"101-11-1";"DTXSID5029136";"3-((Ethylphenylamino)methyl)benzenesulfonic acid";"3-{[Ethyl(phenyl)amino]methyl}benzene-1-sulfonic acid";"C15H17NO3S";"CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1";"InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)";"BQGRVFPPZJPWPB-UHFFFAOYSA-N";"291.37";"291.0929146";"N/A";"N/A";"N/A";"4.51";"1.03";"0.44";"0.0221"
69;69;"101-14-4";"DTXSID5020865";"4,4'-Methylenebis(2-chloroaniline)";"4,4'-Methylenebis(2-chloroaniline)";"C13H12Cl2N2";"NC1=C(Cl)C=C(CC2=CC(Cl)=C(N)C=C2)C=C1";"InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2";"IBOFVQJTBBUKMU-UHFFFAOYSA-N";"267.15";"266.0377538";"2.37";"5.49";"5.13";"5.25";"0.73";"1";"0.139"
70;70;"101-39-3";"DTXSID4025587";"2-Methylcinnamic aldehyde";"2-Methyl-3-phenylprop-2-enal";"C10H10O";"CC(C=O)=CC1=CC=CC=C1";"InChI=1S/C10H10O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-8H,1H3";"VLUMOWNVWOXZAU-UHFFFAOYSA-N";"146.189";"146.0731649";"1.85";"4.62";"3.97";"5.04";"0.73";"0";"0.0312"
71;71;"101-43-9";"DTXSID7051507";"Cyclohexyl methacrylate";"Cyclohexyl 2-methylprop-2-enoate";"C10H16O2";"CC(=C)C(=O)OC1CCCCC1";"InChI=1S/C10H16O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h9H,1,3-7H2,2H3";"OIWOHHBRDFKZNC-UHFFFAOYSA-N";"168.236";"168.1150298";"N/A";"N/A";"3.76";"4.5";"0.87";"0.01";"-"
72;72;"101-54-2";"DTXSID7025895";"N-Phenyl-1,4-benzenediamine";"N~1~-Phenylbenzene-1,4-diamine";"C12H12N2";"NC1=CC=C(NC2=CC=CC=C2)C=C1";"InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2";"ATGUVEKSASEFFO-UHFFFAOYSA-N";"184.242";"184.1000484";"2.6";"4.66";"4";"4.31";"0.43";"0";"0.3525"
73;73;"101-67-7";"DTXSID3025170";"4,4'-Dioctyldiphenylamine";"4-Octyl-N-(4-octylphenyl)aniline";"C28H43N";"CCCCCCCCC1=CC=C(NC2=CC=C(CCCCCCCC)C=C2)C=C1";"InChI=1S/C28H43N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2/h17-24,29H,3-16H2,1-2H3";"QAPVYZRWKDXNDK-UHFFFAOYSA-N";"393.659";"393.3395504";"N/A";"6.23";"7.87";"7.82";"0.52";"0";"0.1191"
74;74;"101-72-4";"DTXSID1025485";"N-Isopropyl-N'-phenyl-p-phenylenediamine";"N~1~-Phenyl-N~4~-(propan-2-yl)benzene-1,4-diamine";"C15H18N2";"CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1";"InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3";"OUBMGJOQLXMSNT-UHFFFAOYSA-N";"226.323";"226.1469986";"2.5";"4.89";"4.29";"5.17";"0.53";"0";"0.2763"
75;75;"101-77-9";"DTXSID6022422";"4,4'-Diaminobiphenyl methane";"4,4'-Methylenedianiline";"C13H14N2";"NC1=CC=C(CC2=CC=C(N)C=C2)C=C1";"InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2";"YBRVSVVVWCFQMG-UHFFFAOYSA-N";"198.269";"198.1156985";"2.58";"4.82";"4.03";"4.4";"0.56";"1";"0.0909"
76;76;"101-80-4";"DTXSID0021094";"4,4'-Oxydianiline";"4,4'-Oxydianiline";"C12H12N2O";"NC1=CC=C(OC2=CC=C(N)C=C2)C=C1";"InChI=1S/C12H12N2O/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2";"HLBLWEWZXPIGSM-UHFFFAOYSA-N";"200.241";"200.094963";"2.44";"5.15";"4.07";"4.25";"0.43";"1";"0.2298"
77;77;"101-83-7";"DTXSID6025018";"Dicyclohexylamine";"N-Cyclohexylcyclohexanamine";"C12H23N";"C1CCC(CC1)NC1CCCCC1";"InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2";"XBPCUCUWBYBCDP-UHFFFAOYSA-N";"181.323";"181.1830497";"2.69";"3.85";"4.43";"4.47";"0.58";"0";"0.1138"
78;78;"101-84-8";"DTXSID9021847";"Diphenyl oxide";"1,1'-Oxydibenzene";"C12H10O";"O(C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H";"USIUVYZYUHIAEV-UHFFFAOYSA-N";"170.211";"170.0731649";"1.84";"5.43";"4.15";"4.63";"0.68";"0";"0.1309"
79;79;"101-86-0";"DTXSID4026684";"2-(Phenylmethylene)octanal";"2-Benzylideneoctanal";"C15H20O";"CCCCCCC(C=O)=CC1=CC=CC=C1";"InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3";"GUUHFMWKWLOQMM-UHFFFAOYSA-N";"216.324";"216.1514153";"1.84";"5.22";"5.16";"6.37";"0.5";"0.08";"0.1839"
80;80;"101-96-2";"DTXSID7024956";"N,N'-Bis(1-methylpropyl)-1,4-benzenediamine";"N~1~,N~4~-Di(butan-2-yl)benzene-1,4-diamine";"C14H24N2";"CCC(C)NC1=CC=C(NC(C)CC)C=C1";"InChI=1/C14H24N2/c1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h7-12,15-16H,5-6H2,1-4H3";"FSWDLYNGJBGFJH-UHFFFAOYSA-N";"220.36";"220.1939488";"3.17";"4.8";"3.96";"4.95";"0.61";"0.16";"0.1889"
81;81;"102-01-2";"DTXSID0024397";"Acetoacetanilide";"3-Oxo-N-phenylbutanamide";"C10H11NO2";"CC(=O)CC(=O)NC1=CC=CC=C1";"InChI=1S/C10H11NO2/c1-8(12)7-10(13)11-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,11,13)";"DYRDKSSFIWVSNM-UHFFFAOYSA-N";"177.203";"177.0789786";"1.86";"3.02";"3";"3.28";"0.42";"0";"0.1589"
82;82;"102-06-7";"DTXSID3025178";"1,3-Diphenylguanidine";"N,N'-Diphenylguanidine";"C13H13N3";"N=C(NC1=CC=CC=C1)NC1=CC=CC=C1";"InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)";"OWRCNXZUPFZXOS-UHFFFAOYSA-N";"211.268";"211.1109474";"2.82";"4.36";"3.9";"N/A";"0.61";"1";"0.255"
83;83;"102-09-0";"DTXSID3020540";"Diphenylcarbonate";"Diphenyl carbonate";"C13H10O3";"O=C(OC1=CC=CC=C1)OC1=CC=CC=C1";"InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H";"ROORDVPLFPIABK-UHFFFAOYSA-N";"214.22";"214.0629942";"2.15";"N/A";"N/A";"N/A";"0.54";"0.11";"0.0311"
84;84;"102-27-2";"DTXSID4021848";"N-Ethyl-3-methylaniline";"N-Ethyl-3-methylaniline";"C9H13N";"CCNC1=CC(C)=CC=C1";"InChI=1S/C9H13N/c1-3-10-9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3";"GUYMMHOQXYZMJQ-UHFFFAOYSA-N";"135.21";"135.1047994";"2.37";"4.16";"3.13";"3.44";"0.55";"0.15";"0.0217"
85;85;"10233-13-3";"DTXSID3041904";"Isopropyl Laurate";"Propan-2-yl dodecanoate";"C15H30O2";"CCCCCCCCCCCC(=O)OC(C)C";"InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-12-13-15(16)17-14(2)3/h14H,4-13H2,1-3H3";"UJPPXNXOEVDSRW-UHFFFAOYSA-N";"242.403";"242.2245802";"N/A";"5.17";"5.01";"5.61";"0.17";"0.08";"-"
86;86;"102-36-3";"DTXSID9033008";"3,4-Dichlorophenyl isocyanate";"1,2-Dichloro-4-isocyanatobenzene";"C7H3Cl2NO";"ClC1=C(Cl)C=C(C=C1)N=C=O";"InChI=1S/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H";"MFUVCHZWGSJKEQ-UHFFFAOYSA-N";"188.01";"186.9591691";"3.31";"N/A";"N/A";"4.51";"0.48";"N/A";"0.127"
87;87;"10238-21-8";"DTXSID0037237";"Glybenclamide";"5-Chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide";"C23H28ClN3O5S";"COC1=C(C=C(Cl)C=C1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1";"InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)";"ZNNLBTZKUZBEKO-UHFFFAOYSA-N";"494";"493.1438199";"N/A";"N/A";"N/A";"N/A";"1";"0.03";"0.0974"
88;88;"102-60-3";"DTXSID9026689";"N,N,N??,N??-Tetrakis(2-hydroxypropyl)ethylenediamine";"1,1',1'',1'''-(Ethane-1,2-diyldinitrilo)tetra(propan-2-ol)";"C14H32N2O4";"CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O";"InChI=1/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3";"NSOXQYCFHDMMGV-UHFFFAOYSA-N";"292.42";"292.2362075";"N/A";"2.6";"2.14";"2.7";"0.17";"0";"0.0171"
89;89;"102-71-6";"DTXSID9021392";"Triethanolamine";"2,2',2''-Nitrilotri(ethan-1-ol)";"C6H15NO3";"OCCN(CCO)CCO";"InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2";"GSEJCLTVZPLZKY-UHFFFAOYSA-N";"149.19";"149.1051933";"1.43";"1.96";"1.25";"1.1";"0.28";"0";"0.0929"
90;90;"102-76-1";"DTXSID3026691";"Triacetin";"Propane-1,2,3-triyl triacetate";"C9H14O6";"CC(=O)OCC(COC(C)=O)OC(C)=O";"InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3";"URAYPUMNDPQOKB-UHFFFAOYSA-N";"218.205";"218.0790382";"1.86";"3.47";"2.41";"3.37";"0.38";"0.32";"0.157"
91;91;"102-82-9";"DTXSID4026183";"Tributylamine";"N,N-Dibutylbutan-1-amine";"C12H27N";"CCCCN(CCCC)CCCC";"InChI=1S/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3";"IMFACGCPASFAPR-UHFFFAOYSA-N";"185.355";"185.2143499";"3.21";"4.33";"4.52";"4.54";"0.37";"0";"0.1223"
92;92;"103-09-3";"DTXSID8026694";"2-Ethylhexyl acetate";"2-Ethylhexyl acetate";"C10H20O2";"CCCCC(CC)COC(C)=O";"InChI=1/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3";"WOYWLLHHWAMFCB-UHFFFAOYSA-N";"172.268";"172.1463299";"1.76";"3.92";"3.71";"4.32";"0.71";"0.02";"0.0615"
93;93;"103-11-7";"DTXSID9025297";"2-Ethylhexyl acrylate";"2-Ethylhexyl prop-2-enoate";"C11H20O2";"CCCCC(CC)COC(=O)C=C";"InChI=1/C11H20O2/c1-4-7-8-10(5-2)9-13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3";"GOXQRTZXKQZDDN-UHFFFAOYSA-N";"184.279";"184.1463299";"1.51";"N/A";"4.44";"5.72";"0.47";"0.01";"0.1788"
94;94;"103-23-1";"DTXSID0020606";"Bis(2-ethylhexyl)hexanedioate";"Bis(2-ethylhexyl) hexanedioate";"C22H42O4";"CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC";"InChI=1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3";"SAOKZLXYCUGLFA-UHFFFAOYSA-N";"370.574";"370.3083098";"1.61";"5.75";"5.89";"5.89";"0.34";"0.25";"0.1493"
95;95;"103-24-2";"DTXSID3026697";"Bis(2-ethylhexyl) nonanedioate";"Bis(2-ethylhexyl) nonanedioate";"C25H48O4";"CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC";"InChI=1/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3";"ZDWGXBPVPXVXMQ-UHFFFAOYSA-N";"412.655";"412.35526";"1.71";"5.9";"6.58";"6.33";"0.38";"0.18";"0.1245"
96;96;"103-29-7";"DTXSID8041668";"Bibenzyl";"1,1'-(Ethane-1,2-diyl)dibenzene";"C14H14";"C(CC1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2";"QWUWMCYKGHVNAV-UHFFFAOYSA-N";"182.266";"182.1095505";"1.61";"5.41";"4.45";"4.92";"0.77";"-0.06";"0.1296"
97;97;"103-34-4";"DTXSID8026698";"4,4'-Dithiodimorpholine";"4,4'-Disulfanediylbis(morpholine)";"C8H16N2O2S2";"C1CN(CCO1)SSN1CCOCC1";"InChI=1S/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2";"HLBZWYXLQJQBKU-UHFFFAOYSA-N";"236.35";"236.0653201";"1.74";"2.47";"N/A";"2.29";"0.38";"0";"0.2084"
98;98;"103-70-8";"DTXSID3025338";"Formanilide";"N-Phenylformamide";"C7H7NO";"O=CNC1=CC=CC=C1";"InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)";"DYDNPESBYVVLBO-UHFFFAOYSA-N";"121.139";"121.0527638";"N/A";"2.9";"N/A";"3.23";"0.42";"0";"0.0255"
99;99;"103-76-4";"DTXSID3021853";"1-Piperazineethanol";"2-(Piperazin-1-yl)ethan-1-ol";"C6H14N2O";"OCCN1CCNCC1";"InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2";"WFCSWCVEJLETKA-UHFFFAOYSA-N";"130.191";"130.1106131";"1.4";"2.7";"1.75";"1.31";"0.37";"0";"0.0641"
100;100;"103-82-2";"DTXSID2021656";"Phenylacetic acid";"Phenylacetic acid";"C8H8O2";"OC(=O)CC1=CC=CC=C1";"InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)";"WLJVXDMOQOGPHL-UHFFFAOYSA-N";"136.15";"136.0524295";"1.78";"3.66";"2.48";"3.35";"0.59";"0.06";"0.0627"
101;101;"103-84-4";"DTXSID2022543";"Acetanilide";"N-Phenylacetamide";"C8H9NO";"CC(=O)NC1=CC=CC=C1";"InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)";"FZERHIULMFGESH-UHFFFAOYSA-N";"135.166";"135.0684139";"2.23";"3.91";"2.62";"3.1";"0.41";"0";"0.0268"
102;102;"103-90-2";"DTXSID2020006";"Acetaminophen";"N-(4-Hydroxyphenyl)acetamide";"C8H9NO2";"CC(=O)NC1=CC=C(O)C=C1";"InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)";"RZVAJINKPMORJF-UHFFFAOYSA-N";"151.165";"151.0633285";"1.89";"4.22";"2.18";"2.27";"0";"0";"0.125"
103;103;"104-15-4";"DTXSID0026701";"4-Methylbenzenesulfonic acid";"4-Methylbenzene-1-sulfonic acid";"C7H8O3S";"CC1=CC=C(C=C1)S(O)(=O)=O";"InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)";"JOXIMZWYDAKGHI-UHFFFAOYSA-N";"172.2";"172.0194153";"1.84";"N/A";"N/A";"3.63";"0.57";"0.09";"0.0633"
104;104;"10420-33-4";"DTXSID0041692";"Dimethyl acetylsuccinate";"Dimethyl 2-acetylbutanedioate";"C8H12O5";"COC(=O)CC(C(C)=O)C(=O)OC";"InChI=1/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3";"XREKLQOUFWBSFH-UHFFFAOYSA-N";"188.179";"188.0684735";"N/A";"3.15";"2.25";"2.99";"0.68";"0.46";"0.1066"
105;105;"10436-39-2";"DTXSID2051475";"Tetrachloropropene";"1,1,2,3-Tetrachloroprop-1-ene";"C3H2Cl4";"ClCC(Cl)=C(Cl)Cl";"InChI=1S/C3H2Cl4/c4-1-2(5)3(6)7/h1H2";"UMGQVBVEWTXECF-UHFFFAOYSA-N";"179.85";"177.8910609";"2.71";"4.31";"N/A";"4.11";"0.28";"0.49";"-"
106;106;"104-38-1";"DTXSID5026702";"2,2'-[1,4-Phenylenebis(oxy)]diethanol";"2,2'-[1,4-Phenylenebis(oxy)]di(ethan-1-ol)";"C10H14O4";"OCCOC1=CC=C(OCCO)C=C1";"InChI=1S/C10H14O4/c11-5-7-13-9-1-2-10(4-3-9)14-8-6-12/h1-4,11-12H,5-8H2";"WTPYFJNYAMXZJG-UHFFFAOYSA-N";"198.218";"198.0892089";"N/A";"3.48";"2.77";"2.65";"0.65";"0.48";"0.0271"
107;107;"104-46-1";"DTXSID4020086";"Anethole";"1-Methoxy-4-(prop-1-en-1-yl)benzene";"C10H12O";"COC1=CC=C(C=CC)C=C1";"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3";"RUVINXPYWBROJD-UHFFFAOYSA-N";"148.205";"148.088815";"1.85";"7.34";"3.66";"7.29";"0.82";"0";"0.0253"
108;108;"104-55-2";"DTXSID1024835";"3-Phenylprop-2-enal";"3-Phenylprop-2-enal";"C9H8O";"O=CC=CC1=CC=CC=C1";"InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H";"KJPRLNWUNMBNBZ-UHFFFAOYSA-N";"132.162";"132.0575149";"N/A";"3.93";"3.68";"4.88";"0.57";"1";"0.0295"
109;109;"104-66-5";"DTXSID5026706";"1,2-Diphenoxyethane";"1,1'-[Ethane-1,2-diylbis(oxy)]dibenzene";"C14H14O2";"C(COC1=CC=CC=C1)OC1=CC=CC=C1";"InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2";"XCSGHNKDXGYELG-UHFFFAOYSA-N";"214.264";"214.0993797";"N/A";"4.64";"4.37";"4.63";"0.15";"-0.06";"0.1624"
110;110;"104-75-6";"DTXSID4025298";"2-Ethylhexylamine";"2-Ethylhexan-1-amine";"C8H19N";"CCCCC(CC)CN";"InChI=1/C8H19N/c1-3-5-6-8(4-2)7-9/h8H,3-7,9H2,1-2H3";"LTHNHFOGQMKPOV-UHFFFAOYSA-N";"129.247";"129.1517496";"2.46";"4.16";"3.26";"3.89";"0.86";"0.08";"0.0571"
111;111;"104-76-7";"DTXSID5020605";"2-Ethyl-1-hexanol";"2-Ethylhexan-1-ol";"C8H18O";"CCCCC(CC)CO";"InChI=1/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3";"YIWUKEYIRIRTPP-UHFFFAOYSA-N";"130.231";"130.1357652";"1.54";"3.12";"3.17";"3.66";"0.9";"0.07";"0.1646"
112;112;"104-83-6";"DTXSID4051530";"4-Chlorobenzyl chloride";"1-Chloro-4-(chloromethyl)benzene";"C7H6Cl2";"ClCC1=CC=C(Cl)C=C1";"InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2";"JQZAEUFPPSRDOP-UHFFFAOYSA-N";"161.03";"159.9846556";"N/A";"4.3";"3.68";"4.44";"0.04";"0";"-"
113;113;"104-88-1";"DTXSID2021860";"4-Chlorobenzaldehyde";"4-Chlorobenzaldehyde";"C7H5ClO";"ClC1=CC=C(C=O)C=C1";"InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H";"AVPYQKSLYISFPO-UHFFFAOYSA-N";"140.57";"140.0028925";"1.95";"3.97";"3.4";"4.8";"0.41";"0";"0.0407"
114;114;"104-90-5";"DTXSID7021861";"5-Ethyl-2-methylpyridine";"5-Ethyl-2-methylpyridine";"C8H11N";"CCC1=CN=C(C)C=C1";"InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3";"NTSLROIKFLNUIJ-UHFFFAOYSA-N";"121.183";"121.0891494";"2.01";"3.48";"2.82";"3.17";"0.59";"0";"0.0257"
115;115;"104-93-8";"DTXSID9026710";"1-Methoxy-4-methylbenzene";"1-Methoxy-4-methylbenzene";"C8H10O";"COC1=CC=C(C)C=C1";"InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3";"CHLICZRVGGXEOD-UHFFFAOYSA-N";"122.167";"122.0731649";"1.8";"3.91";"3.25";"3.52";"0.32";"0.35";"0.0239"
116;116;"104-94-9";"DTXSID7024532";"4-Methoxyaniline";"4-Methoxyaniline";"C7H9NO";"COC1=CC=C(N)C=C1";"InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3";"BHAAPTBBJKJZER-UHFFFAOYSA-N";"123.155";"123.0684139";"1.97";"5.57";"2.98";"3.03";"0.59";"1";"0.1762"
117;117;"105-05-5";"DTXSID4026711";"1,4-Diethylbenzene";"1,4-Diethylbenzene";"C10H14";"CCC1=CC=C(CC)C=C1";"InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3";"DSNHSQKRULAAEI-UHFFFAOYSA-N";"134.222";"134.1095505";"N/A";"4.77";"3.75";"4.47";"0.41";"N/A";"0.069"
118;118;"105-16-8";"DTXSID4026713";"2-(Diethylamino)ethyl methacrylate";"2-(Diethylamino)ethyl 2-methylprop-2-enoate";"C10H19NO2";"CCN(CC)CCOC(=O)C(C)=C";"InChI=1S/C10H19NO2/c1-5-11(6-2)7-8-13-10(12)9(3)4/h3,5-8H2,1-2,4H3";"SJIXRGNQPBQWMK-UHFFFAOYSA-N";"185.267";"185.1415789";"1.6";"N/A";"3.26";"3.87";"0.65";"0.25";"0.0285"
119;119;"105-39-5";"DTXSID4026715";"Ethyl chloroacetate";"Ethyl chloroacetate";"C4H7ClO2";"CCOC(=O)CCl";"InChI=1S/C4H7ClO2/c1-2-7-4(6)3-5/h2-3H2,1H3";"VEUUMBGHMNQHGO-UHFFFAOYSA-N";"122.55";"122.0134572";"2.83";"3.18";"4.06";"2.95";"0.69";"0";"0.0269"
120;120;"105-45-3";"DTXSID9026716";"Methyl acetoacetate";"Methyl 3-oxobutanoate";"C5H8O3";"COC(=O)CC(C)=O";"InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3";"WRQNANDWMGAFTP-UHFFFAOYSA-N";"116.116";"116.0473441";"1.56";"2.73";"1.83";"2.47";"0.56";"0";"0.0176"
121;121;"105-53-3";"DTXSID7021863";"Diethyl propanedioate";"Diethyl propanedioate";"C7H12O4";"CCOC(=O)CC(=O)OCC";"InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3";"IYXGSMUGOJNHAZ-UHFFFAOYSA-N";"160.169";"160.0735589";"1.01";"2.9";"2";"4.02";"0.7";"0.01";"0.0888"
122;122;"105-56-6";"DTXSID9026718";"Ethyl cyanoacetate";"Ethyl cyanoacetate";"C5H7NO2";"CCOC(=O)CC#N";"InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3";"ZIUSEGSNTOUIPT-UHFFFAOYSA-N";"113.116";"113.0476785";"N/A";"3.14";"1.77";"2.83";"0.59";"0.1";"0.0143"
123;123;"105-59-9";"DTXSID8025591";"N-Methyldiethanolamine";"2,2'-(Methylazanediyl)di(ethan-1-ol)";"C5H13NO2";"CN(CCO)CCO";"InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3";"CRVGTESFCCXCTH-UHFFFAOYSA-N";"119.164";"119.0946287";"1.79";"2.36";"1.17";"1.24";"0.33";"0";"0.056"
124;124;"105-60-2";"DTXSID4020240";"Caprolactam";"Azepan-2-one";"C6H11NO";"O=C1CCCCCN1";"InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)";"JBKVHLHDHHXQEQ-UHFFFAOYSA-N";"113.16";"113.084064";"1.97";"3.21";"N/A";"2.7";"0.76";"0";"0.206"
125;125;"105-67-9";"DTXSID2021864";"2,4-Dimethylphenol";"2,4-Dimethylphenol";"C8H10O";"CC1=CC(C)=C(O)C=C1";"InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3";"KUFFULVDNCHOFZ-UHFFFAOYSA-N";"122.167";"122.0731649";"1.58";"4.76";"3.14";"3.86";"0.26";"1";"0.1754"
126;126;"10595-72-9";"DTXSID5027728";"Di(tridecyl) thiodipropionate";"Ditridecyl 3,3'-sulfanediyldipropanoate";"C32H62O4S";"CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC";"InChI=1S/C32H62O4S/c1-3-5-7-9-11-13-15-17-19-21-23-27-35-31(33)25-29-37-30-26-32(34)36-28-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3";"MZHULIWXRDLGRR-UHFFFAOYSA-N";"542.9";"542.4368817";"N/A";"6.59";"N/A";"9.21";"-0.13";"0.2";"0.0663"
127;127;"105-99-7";"DTXSID2021866";"Dibutyl adipate";"Dibutyl hexanedioate";"C14H26O4";"CCCCOC(=O)CCCCC(=O)OCCCC";"InChI=1S/C14H26O4/c1-3-5-11-17-13(15)9-7-8-10-14(16)18-12-6-4-2/h3-12H2,1-2H3";"XTJFFFGAUHQWII-UHFFFAOYSA-N";"258.358";"258.1831093";"1.3";"4.87";"3.79";"4.85";"0.33";"0.11";"0.17"
128;128;"10605-21-7";"DTXSID4024729";"Carbendazim";"Methyl 1H-benzimidazol-2-ylcarbamate";"C9H9N3O2";"COC(=O)NC1=NC2=CC=CC=C2N1";"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)";"TWFZGCMQGLPBSX-UHFFFAOYSA-N";"191.19";"191.0694765";"1.48";"6.12";"N/A";"4.22";"0.88";"1";"0.1282"
129;129;"106-14-9";"DTXSID8026725";"12-Hydroxyoctadecanoic acid";"12-Hydroxyoctadecanoic acid";"C18H36O3";"CCCCCCC(O)CCCCCCCCCCC(O)=O";"InChI=1/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)";"ULQISTXYYBZJSJ-UHFFFAOYSA-N";"300.483";"300.266445";"N/A";"4.67";"5.47";"5.33";"0.45";"-0.09";"0.1662"
130;130;"106-20-7";"DTXSID7025053";"Bis-2-ethylhexylamine";"2-Ethyl-N-(2-ethylhexyl)hexan-1-amine";"C16H35N";"CCCCC(CC)CNCC(CC)CCCC";"InChI=1/C16H35N/c1-5-9-11-15(7-3)13-17-14-16(8-4)12-10-6-2/h15-17H,5-14H2,1-4H3";"SAIKULLUBZKPDA-UHFFFAOYSA-N";"241.463";"241.2769501";"2.17";"5.61";"5.53";"5.67";"0.2";"-0.04";"0.037"
131;131;"106-22-9";"DTXSID3026726";"Citronellol";"3,7-Dimethyloct-6-en-1-ol";"C10H20O";"CC(CCO)CCC=C(C)C";"InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3";"QMVPMAAFGQKVCJ-UHFFFAOYSA-N";"156.269";"156.1514153";"1.66";"4.06";"3.59";"4.33";"0.73";"0";"0.1447"
132;132;"106-23-0";"DTXSID3041790";"Citronellal";"3,7-Dimethyloct-6-enal";"C10H18O";"CC(CCC=C(C)C)CC=O";"InChI=1/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3";"NEHNMFOYXAPHSD-UHFFFAOYSA-N";"154.253";"154.1357652";"1.8";"4.55";"4.31";"4.72";"0.7";"0";"0.1229"
133;133;"106-24-1";"DTXSID8026727";"Geraniol";"(2E)-3,7-Dimethylocta-2,6-dien-1-ol";"C10H18O";"CC(C)=CCCC(C)=CCO";"InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+";"GLZPCOQZEFWAFX-JXMROGBWSA-N";"154.253";"154.1357652";"1.63";"4.53";"3.55";"4.59";"0.78";"0";"0.1587"
135;135;"106-36-5";"DTXSID4042337";"Propyl propionate";"Propyl propanoate";"C6H12O2";"CCCOC(=O)CC";"InChI=1S/C6H12O2/c1-3-5-8-6(7)4-2/h3-5H2,1-2H3";"MCSINKKTEDDPNK-UHFFFAOYSA-N";"116.16";"116.0837296";"1.05";"3.29";"2.19";"3.28";"0.68";"0.02";"0.059"
136;136;"106-44-5";"DTXSID7021869";"p-Cresol";"4-Methylphenol";"C7H8O";"CC1=CC=C(O)C=C1";"InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3";"IWDCLRJOBJJRNH-UHFFFAOYSA-N";"108.14";"108.0575149";"2.72";"3.71";"2.84";"3.67";"0.21";"0";"0.1202"
137;137;"106-46-7";"DTXSID1020431";"1,4-Dichlorobenzene";"1,4-Dichlorobenzene";"C6H4Cl2";"ClC1=CC=C(Cl)C=C1";"InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H";"OCJBOOLMMGQPQU-UHFFFAOYSA-N";"147";"145.9690055";"2.47";"4.14";"3.53";"4.32";"0.4";"0";"0.1106"
138;138;"106-50-3";"DTXSID9021138";"1,4-Benzenediamine";"Benzene-1,4-diamine";"C6H8N2";"NC1=CC=C(N)C=C1";"InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2";"CBCKQZAAMUWICA-UHFFFAOYSA-N";"108.144";"108.0687483";"3.13";"4.45";"2.92";"2.94";"0.66";"0.2";"0.1841"
139;139;"106-63-8";"DTXSID1021873";"Isobutyl acrylate";"2-Methylpropyl prop-2-enoate";"C7H12O2";"CC(C)COC(=O)C=C";"InChI=1S/C7H12O2/c1-4-7(8)9-5-6(2)3/h4,6H,1,5H2,2-3H3";"CFVWNXQPGQOHRJ-UHFFFAOYSA-N";"128.171";"128.0837296";"1.31";"N/A";"3.29";"4.79";"0.83";"0";"0.0255"
140;140;"106-65-0";"DTXSID5025152";"Dimethyl succinate";"Dimethyl butanedioate";"C6H10O4";"COC(=O)CCC(=O)OC";"InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3";"MUXOBHXGJLMRAB-UHFFFAOYSA-N";"146.142";"146.0579088";"N/A";"3.06";"1.94";"3.15";"0.64";"0";"0.155"
141;141;"106-75-2";"DTXSID2026739";"Diethlylene glycol bis chloroformate";"Oxydi(ethane-2,1-diyl) dicarbonochloridate";"C6H8Cl2O5";"ClC(=O)OCCOCCOC(Cl)=O";"InChI=1S/C6H8Cl2O5/c7-5(9)12-3-1-11-2-4-13-6(8)10/h1-4H2";"XFSAZBKSWGOXRH-UHFFFAOYSA-N";"231.03";"229.9748788";"N/A";"3.73";"2.85";"3.64";"0.59";"0.4";"0.0987"
142;142;"1067-53-4";"DTXSID5027356";"Tris(2-methoxyethoxy)vinylsilane";"6-Ethenyl-6-(2-methoxyethoxy)-2,5,7,10-tetraoxa-6-silaundecane";"C11H24O6Si";"COCCO[Si](OCCOC)(OCCOC)C=C";"InChI=1S/C11H24O6Si/c1-5-18(15-9-6-12-2,16-10-7-13-3)17-11-8-14-4/h5H,1,6-11H2,2-4H3";"WOXXJEVNDJOOLV-UHFFFAOYSA-N";"280.392";"280.134215";"1.98";"N/A";"N/A";"N/A";"0.38";"0.2";"0.099"
143;143;"106-79-6";"DTXSID1026740";"Dimethyl decanedioate";"Dimethyl decanedioate";"C12H22O4";"COC(=O)CCCCCCCCC(=O)OC";"InChI=1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3";"ALOUNLDAKADEEB-UHFFFAOYSA-N";"230.304";"230.1518092";"N/A";"4.5";"4.01";"4.73";"0.47";"0.07";"0.0313"
144;144;"106-91-2";"DTXSID0025361";"Glycidyl methacrylate";"(Oxiran-2-yl)methyl 2-methylprop-2-enoate";"C7H10O3";"CC(=C)C(=O)OCC1CO1";"InChI=1/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3";"VOZRXNHHFUQHIL-UHFFFAOYSA-N";"142.154";"142.0629942";"2.45";"N/A";"N/A";"3.82";"0.71";"0.22";"0.0224"
145;145;"106-93-4";"DTXSID3020415";"1,2-Dibromoethane";"1,2-Dibromoethane";"C2H4Br2";"BrCCBr";"InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2";"PAAZPARNPHGIKF-UHFFFAOYSA-N";"187.862";"185.867976";"3.24";"4.14";"3.39";"4.01";"N/A";"1";"0.1783"
146;146;"106-94-5";"DTXSID6021874";"1-Bromopropane";"1-Bromopropane";"C3H7Br";"CCCBr";"InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3";"CYNYIHKIEHGYOZ-UHFFFAOYSA-N";"122.993";"121.973113";"N/A";"3.89";"2.65";"3.26";"0.59";"0";"0.0267"
147;147;"107-07-3";"DTXSID1021877";"2-Chloroethanol";"2-Chloroethan-1-ol";"C2H5ClO";"OCCCl";"InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2";"SZIFAVKTNFCBPC-UHFFFAOYSA-N";"80.51";"80.0028925";"3.06";"2.58";"1.58";"3.14";"0.86";"1";"0.0838"
148;148;"1071-22-3";"DTXSID0042329";"3-(Trichlorosilyl)propanenitrile";"3-(Trichlorosilyl)propanenitrile";"C3H4Cl3NSi";"Cl[Si](Cl)(Cl)CCC#N";"InChI=1S/C3H4Cl3NSi/c4-8(5,6)3-1-2-7/h1,3H2";"OLBGECWYBGXCNV-UHFFFAOYSA-N";"188.51";"186.9178588";"1.97";"N/A";"N/A";"N/A";"0.64";"0.42";"-"
149;149;"107-13-1";"DTXSID5020029";"Acrylonitrile";"Prop-2-enenitrile";"C3H3N";"C=CC#N";"InChI=1S/C3H3N/c1-2-3-4/h2H,1H2";"NLHHRLWOUZZQLW-UHFFFAOYSA-N";"53.064";"53.0265491";"2.83";"3.78";"2.44";"3.57";"0.64";"1";"0.1915"
150;150;"107-18-6";"DTXSID8020044";"Allyl alcohol";"Prop-2-en-1-ol";"C3H6O";"OCC=C";"InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2";"XXROGKLTLUQVRX-UHFFFAOYSA-N";"58.08";"58.04186481";"2.96";"3.01";"1.08";"5.26";"0.72";"0";"0.185"
151;151;"107-21-1";"DTXSID8020597";"Ethylene glycol";"Ethane-1,2-diol";"C2H6O2";"OCCO";"InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2";"LYCAIKOWRPUZTN-UHFFFAOYSA-N";"62.068";"62.03677943";"1.12";"0.12";"0.78";"0.04";"0.28";"0";"0.0506"
152;152;"107-22-2";"DTXSID5025364";"Glyoxal";"Oxaldehyde";"C2H2O2";"O=CC=O";"InChI=1S/C2H2O2/c3-1-2-4/h1-2H";"LEQAOMBKQFMDFZ-UHFFFAOYSA-N";"58.036";"58.0054793";"2.46";"1.97";"2.55";"2.43";"N/A";"1";"0.014"
153;153;"107-30-2";"DTXSID6020307";"Chloromethyl methyl ether";"Chloro(methoxy)methane";"C2H5ClO";"COCCl";"InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3";"XJUZRXYOEPSWMB-UHFFFAOYSA-N";"80.51";"80.0028925";"N/A";"2.41";"1.82";"2.32";"0.43";"0";"0.1326"
154;154;"107-35-7";"DTXSID3021304";"l-Taurine";"2-Aminoethane-1-sulfonic acid";"C2H7NO3S";"NCCS(O)(=O)=O";"InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)";"XOAAWQZATWQOTB-UHFFFAOYSA-N";"125.14";"125.0146643";"N/A";"N/A";"N/A";"2";"0.84";"0";"0.1288"
155;155;"107-41-5";"DTXSID5021885";"2-Methyl-2,4-pentanediol";"2-Methylpentane-2,4-diol";"C6H14O2";"CC(O)CC(C)(C)O";"InChI=1/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3";"SVTBMSDMJJWYQN-UHFFFAOYSA-N";"118.176";"118.0993797";"1.5";"1.22";"1.05";"1.04";"0.66";"0.05";"0.0939"
156;156;"107-43-7";"DTXSID8022666";"Betaine";"(Trimethylazaniumyl)acetate";"C5H11NO2";"C[N+](C)(C)CC([O-])=O";"InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3";"KWIUHFFTVRNATP-UHFFFAOYSA-N";"117.148";"117.0789786";"N/A";"N/A";"N/A";"N/A";"0.6";"N/A";"0.017"
157;157;"107-45-9";"DTXSID0021886";"2,4,4-Trimethyl-2-pentanamine";"2,4,4-Trimethylpentan-2-amine";"C8H19N";"CC(C)(C)CC(C)(C)N";"InChI=1S/C8H19N/c1-7(2,3)6-8(4,5)9/h6,9H2,1-5H3";"QIJIUJYANDSEKG-UHFFFAOYSA-N";"129.247";"129.1517496";"2.77";"3.95";"2.23";"3.72";"0.87";"-0.01";"0.0335"
158;158;"107-46-0";"DTXSID4026769";"Hexamethyldisiloxane";"Hexamethyldisiloxane";"C6H18OSi2";"C[Si](C)(C)O[Si](C)(C)C";"InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3";"UQEAIHBTYFGYIE-UHFFFAOYSA-N";"162.379";"162.0896183";"N/A";"N/A";"N/A";"N/A";"0.95";"0";"0.0715"
159;159;"107-51-7";"DTXSID9040710";"Octamethyltrisiloxane";"Octamethyltrisiloxane";"C8H24O2Si3";"C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C";"InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3";"CXQXSVUQTKDNFP-UHFFFAOYSA-N";"236.533";"236.1084096";"N/A";"N/A";"N/A";"N/A";"0.5";"0";"0.1231"
160;160;"107-58-4";"DTXSID1040114";"tert-Butylacrylamide";"N-tert-Butylprop-2-enamide";"C7H13NO";"CC(C)(C)NC(=O)C=C";"InChI=1S/C7H13NO/c1-5-6(9)8-7(2,3)4/h5H,1H2,2-4H3,(H,8,9)";"XFHJDMUEHUHAJW-UHFFFAOYSA-N";"127.187";"127.099714";"N/A";"3.5";"2.32";"2.88";"0.93";"0.08";"0.0756"
161;161;"1076-97-7";"DTXSID2038788";"1,4-Cyclohexanedicarboxylic acid";"Cyclohexane-1,4-dicarboxylic acid";"C8H12O4";"OC(=O)C1CCC(CC1)C(O)=O";"InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)";"PXGZQGDTEZPERC-UHFFFAOYSA-N";"172.18";"172.0735589";"N/A";"3.04";"2.66";"3.68";"0.48";"0.31";"0.1215"
162;162;"107-87-9";"DTXSID0021888";"2-Pentanone";"Pentan-2-one";"C5H10O";"CCCC(C)=O";"InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3";"XNLICIUVMPYHGG-UHFFFAOYSA-N";"86.134";"86.07316494";"1.73";"2.69";"1.78";"1.84";"0.49";"0";"0.0887"
163;163;"107-88-0";"DTXSID8026773";"1,3-Butanediol";"Butane-1,3-diol";"C4H10O2";"CC(O)CCO";"InChI=1/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3";"PUPZLCDOIYMWBV-UHFFFAOYSA-N";"90.122";"90.06807956";"0.69";"1.93";"0.7";"1.53";"0.49";"0";"0.1215"
164;164;"107-92-6";"DTXSID8021515";"Butanoic acid";"Butanoic acid";"C4H8O2";"CCCC(O)=O";"InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)";"FERIUCNNQQJTOY-UHFFFAOYSA-N";"88.106";"88.0524295";"1.64";"3.16";"2.43";"2.68";"0.82";"0";"0.0504"
165;165;"107-96-0";"DTXSID8026775";"3-Mercaptopropanoic acid";"3-Sulfanylpropanoic acid";"C3H6O2S";"OC(=O)CCS";"InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)";"DKIDEFUBRARXTE-UHFFFAOYSA-N";"106.14";"106.0088506";"3.04";"4.13";"N/A";"2.79";"0.88";"0.49";"0.0204"
166;166;"107-98-2";"DTXSID8024284";"1-Methoxy-2-propanol";"1-Methoxypropan-2-ol";"C4H10O2";"COCC(C)O";"InChI=1/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3";"ARXJGSRGQADJSQ-UHFFFAOYSA-N";"90.122";"90.06807956";"N/A";"0.59";"1.29";"1.42";"0.63";"0.03";"0.057"
167;167;"108-01-0";"DTXSID2020505";"Dimethylaminoethanol";"2-(Dimethylamino)ethan-1-ol";"C4H11NO";"CN(C)CCO";"InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3";"UEEJHVSXFDXPFK-UHFFFAOYSA-N";"89.138";"89.08406398";"1.65";"2.96";"1.49";"1.74";"0.65";"0";"0.0645"
168;168;"108-03-2";"DTXSID1020980";"1-Nitropropane";"1-Nitropropane";"C3H7NO2";"CCCN(=O)=O";"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3";"JSZOAYXJRCEYSX-UHFFFAOYSA-N";"89.094";"89.04767847";"2.29";"N/A";"2.01";"3.02";"0.56";"0.54";"0.0254"
169;169;"108-11-2";"DTXSID2026781";"4-Methyl-2-pentanol";"4-Methylpentan-2-ol";"C6H14O";"CC(C)CC(C)O";"InChI=1/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3";"WVYWICLMDOOCFB-UHFFFAOYSA-N";"102.177";"102.1044651";"1.6";"2.66";"2.14";"2.48";"0.88";"0";"0.1332"
170;170;"108-18-9";"DTXSID9025085";"Diisopropylamine";"N-(Propan-2-yl)propan-2-amine";"C6H15N";"CC(C)NC(C)C";"InChI=1S/C6H15N/c1-5(2)7-6(3)4/h5-7H,1-4H3";"UAOMVDZJSHZZME-UHFFFAOYSA-N";"101.193";"101.1204495";"2.12";"2.35";"2.22";"2.63";"0.35";"0";"0.036"
171;171;"108-19-0";"DTXSID2026783";"Imidodicarbonic diamide";"2-Imidodicarbonic diamide";"C2H5N3O2";"NC(=O)NC(N)=O";"InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)";"OHJMTUPIZMNBFR-UHFFFAOYSA-N";"103.081";"103.0381764";"N/A";"3.07";"N/A";"1.67";"0.91";"0.41";"0.0844"
172;172;"108-20-3";"DTXSID4021890";"Isopropyl ether";"2-[(Propan-2-yl)oxy]propane";"C6H14O";"CC(C)OC(C)C";"InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3";"ZAFNJMIOTHYJRJ-UHFFFAOYSA-N";"102.177";"102.1044651";"1.08";"2.6";"2.01";"2.11";"0.35";"0.01";"0.045"
173;173;"108-21-4";"DTXSID2025478";"Isopropyl acetate";"Propan-2-yl acetate";"C5H10O2";"CC(C)OC(C)=O";"InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3";"JMMWKPVZQRWMSS-UHFFFAOYSA-N";"102.133";"102.0680796";"1.18";"2.81";"1.41";"2.71";"0.47";"0";"0.0673"
174;174;"108-22-5";"DTXSID3031492";"Isopropenyl acetate";"Prop-1-en-2-yl acetate";"C5H8O2";"CC(=C)OC(C)=O";"InChI=1S/C5H8O2/c1-4(2)7-5(3)6/h1H2,2-3H3";"HETCEOQFVDFGSY-UHFFFAOYSA-N";"100.117";"100.0524295";"1.52";"3.73";"2.51";"3.11";"0.6";"0";"0.0198"
175;175;"108-24-7";"DTXSID0024395";"Acetic anhydride";"Acetic anhydride";"C4H6O3";"CC(=O)OC(C)=O";"InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3";"WFDIJRYMOXRFFG-UHFFFAOYSA-N";"102.089";"102.0316941";"1.76";"N/A";"N/A";"N/A";"0.61";"0";"0.0207"
176;176;"108-31-6";"DTXSID7024166";"2,5-Furandione";"Furan-2,5-dione";"C4H2O3";"O=C1OC(=O)C=C1";"InChI=1S/C4H2O3/c5-3-1-2-4(6)7-3/h1-2H";"FPYJFEHAWHCUMM-UHFFFAOYSA-N";"98.057";"98.00039392";"2.39";"N/A";"N/A";"N/A";"0.8";"0";"0.013"
177;177;"108-32-7";"DTXSID2026789";"Propylene carbonate";"4-Methyl-1,3-dioxolan-2-one";"C4H6O3";"CC1COC(=O)O1";"InChI=1/C4H6O3/c1-3-2-6-4(5)7-3/h3H,2H2,1H3";"RUOJZAUFBMNUDX-UHFFFAOYSA-N";"102.089";"102.0316941";"0.47";"N/A";"N/A";"N/A";"0.72";"N/A";"0.0468"
178;178;"108-38-3";"DTXSID6026298";"m-Xylene";"1,3-Xylene";"C8H10";"CC1=CC(C)=CC=C1";"InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3";"IVSZLXZYQVIEFR-UHFFFAOYSA-N";"106.168";"106.0782503";"1.33";"3.65";"3.23";"3.82";"0.26";"0";"0.1174"
179;179;"108-39-4";"DTXSID6024200";"m-Cresol";"3-Methylphenol";"C7H8O";"CC1=CC(O)=CC=C1";"InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3";"RLSSMJSEOOYNOY-UHFFFAOYSA-N";"108.14";"108.0575149";"2.65";"3.76";"2.92";"3.29";"0.6";"0";"0.1393"
180;180;"108-44-1";"DTXSID1026792";"3-Methylaniline";"3-Methylaniline";"C7H9N";"CC1=CC(N)=CC=C1";"InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3";"JJYPMNFTHPTTDI-UHFFFAOYSA-N";"107.156";"107.0734993";"2.38";"5.17";"2.72";"3.22";"0.62";"0";"0.0403"
181;181;"108-45-2";"DTXSID4021137";"1,3-Benzenediamine";"Benzene-1,3-diamine";"C6H8N2";"NC1=CC(N)=CC=C1";"InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2";"WZCQRUWWHSTZEM-UHFFFAOYSA-N";"108.144";"108.0687483";"2.59";"4.26";"2.48";"2.79";"0.51";"1";"0.0197"
182;182;"108-46-3";"DTXSID2021238";"Resorcinol";"Benzene-1,3-diol";"C6H6O2";"OC1=CC(O)=CC=C1";"InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H";"GHMLBKRAJCXXBS-UHFFFAOYSA-N";"110.112";"110.0367794";"2.56";"3.9";"2.35";"3.3";"0";"0";"0.1661"
183;183;"1085-98-9";"DTXSID5041851";"Dichlofluanid";"N-{[Dichloro(fluoro)methyl]sulfanyl}-N',N'-dimethyl-N-phenylsulfuric diamide";"C9H11Cl2FN2O2S2";"CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1";"InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3";"WURGXGVFSMYFCG-UHFFFAOYSA-N";"333.22";"331.9623035";"2.82";"5.6";"N/A";"N/A";"0.86";"0";"0.1555"
184;184;"108-68-9";"DTXSID1025148";"3,5-Dimethylphenol";"3,5-Dimethylphenol";"C8H10O";"CC1=CC(O)=CC(C)=C1";"InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3";"TUAMRELNJMMDMT-UHFFFAOYSA-N";"122.167";"122.0731649";"2.3";"4.2";"3.11";"3.71";"0.73";"0";"0.1265"
185;185;"108-78-1";"DTXSID6020802";"Melamine";"1,3,5-Triazine-2,4,6-triamine";"C3H6N6";"NC1=NC(N)=NC(N)=N1";"InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)";"JDSHMPZPIAZGSV-UHFFFAOYSA-N";"126.123";"126.0653942";"1.6";"3.3";"1.61";"1.6";"0.89";"0";"0.015"
186;186;"108-80-5";"DTXSID7024873";"Cyanuric acid";"1,3,5-Triazine-2,4,6-triol";"C3H3N3O3";"OC1=NC(O)=NC(O)=N1";"InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)";"ZFSLODLOARCGLH-UHFFFAOYSA-N";"129.075";"129.017441";"1.22";"3.26";"2.3";"2.62";"0.64";"0";"0.1052"
187;187;"108-82-7";"DTXSID8026802";"2,6-Dimethyl-4-heptanol";"2,6-Dimethylheptan-4-ol";"C9H20O";"CC(C)CC(O)CC(C)C";"InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3";"HXQPUEQDBSPXTE-UHFFFAOYSA-N";"144.258";"144.1514153";"1.61";"3.32";"2.75";"3.68";"1";"-0.05";"0.0272"
188;188;"108-83-8";"DTXSID4025080";"Diisobutyl ketone";"2,6-Dimethylheptan-4-one";"C9H18O";"CC(C)CC(=O)CC(C)C";"InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3";"PTTPXKJBFFKCEK-UHFFFAOYSA-N";"142.242";"142.1357652";"1.39";"3.37";"2.8";"3.44";"0.9";"0";"0.0584"
189;189;"108-89-4";"DTXSID4021892";"4-Methylpyridine";"4-Methylpyridine";"C6H7N";"CC1=CC=NC=C1";"InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3";"FKNQCJSGGFJEIZ-UHFFFAOYSA-N";"93.129";"93.05784923";"2.33";"3.7";"2.12";"2.36";"0.47";"0";"0.0608"
190;190;"108-91-8";"DTXSID1023996";"Cyclohexylamine";"Cyclohexanamine";"C6H13N";"NC1CCCCC1";"InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2";"PAFZNILMFXTMIY-UHFFFAOYSA-N";"99.177";"99.10479942";"3.96";"4.14";"2.59";"2.89";"0.63";"0";"0.1181"
191;191;"108-93-0";"DTXSID4021894";"Cyclohexanol";"Cyclohexanol";"C6H12O";"OC1CCCCC1";"InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2";"HPXRVTGHNJAIIH-UHFFFAOYSA-N";"100.161";"100.088815";"1.85";"3.32";"2.23";"2.07";"0.68";"0";"0.1607"
192;192;"108-94-1";"DTXSID6020359";"Cyclohexanone";"Cyclohexanone";"C6H10O";"O=C1CCCCC1";"InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2";"JHIVVAPYMSGYDF-UHFFFAOYSA-N";"98.145";"98.07316494";"1.81";"3.28";"1.77";"2.19";"0.58";"0";"0.0799"
193;193;"108-98-5";"DTXSID7026811";"Benzenethiol";"Benzenethiol";"C6H6S";"SC1=CC=CC=C1";"InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H";"RMVRSNDYEFQCLF-UHFFFAOYSA-N";"110.17";"110.0190214";"3.38";"N/A";"4.66";"N/A";"0.63";"0";"0.139"
194;194;"108-99-6";"DTXSID9021897";"3-Methylpyridine";"3-Methylpyridine";"C6H7N";"CC1=CC=CN=C1";"InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3";"ITQTTZVARXURQS-UHFFFAOYSA-N";"93.129";"93.05784923";"2.37";"3.65";"2.01";"2.81";"0.49";"0";"0.1796"
195;195;"109-09-1";"DTXSID8024810";"2-Chloropyridine";"2-Chloropyridine";"C5H4ClN";"ClC1=NC=CC=C1";"InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H";"OKDGRDCXVWSXDC-UHFFFAOYSA-N";"113.54";"113.0032268";"N/A";"3.85";"2.16";"2.87";"0.52";"1";"0.1313"
196;196;"109-16-0";"DTXSID3029607";"Triethylene glycol dimethacrylate";"[(Ethane-1,2-diyl)bis(oxy)ethane-2,1-diyl] bis(2-methylprop-2-enoate)";"C14H22O6";"CC(=C)C(=O)OCCOCCOCCOC(=O)C(C)=C";"InChI=1S/C14H22O6/c1-11(2)13(15)19-9-7-17-5-6-18-8-10-20-14(16)12(3)4/h1,3,5-10H2,2,4H3";"HWSSEYVMGDIFMH-UHFFFAOYSA-N";"286.324";"286.1416384";"1.42";"N/A";"3.56";"4.1";"0.38";"0";"0.1263"
197;197;"109-43-3";"DTXSID1041847";"Dibutyl decanedioate";"Dibutyl decanedioate";"C18H34O4";"CCCCOC(=O)CCCCCCCCC(=O)OCCCC";"InChI=1S/C18H34O4/c1-3-5-15-21-17(19)13-11-9-7-8-10-12-14-18(20)22-16-6-4-2/h3-16H2,1-2H3";"PYGXAGIECVVIOZ-UHFFFAOYSA-N";"314.466";"314.2457096";"1.32";"5.15";"5.16";"5.57";"0.31";"0";"0.2726"
198;198;"109-52-4";"DTXSID7021655";"Pentanoic acid";"Pentanoic acid";"C5H10O2";"CCCCC(O)=O";"InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)";"NQPDZGIKBAWPEJ-UHFFFAOYSA-N";"102.133";"102.0680796";"N/A";"3.36";"2.73";"3.12";"0.49";"0.04";"0.1358"
199;199;"109-53-5";"DTXSID8029608";"Vinyl isobutyl ether";"1-(Ethenyloxy)-2-methylpropane";"C6H12O";"CC(C)COC=C";"InChI=1S/C6H12O/c1-4-7-5-6(2)3/h4,6H,1,5H2,2-3H3";"OZCMOJQQLBXBKI-UHFFFAOYSA-N";"100.161";"100.088815";"0.89";"3.59";"2.13";"3.27";"0.68";"0.35";"0.0393"
200;200;"109-55-7";"DTXSID5025102";"3-(Dimethylamino)propylamine";"N~1~,N~1~-Dimethylpropane-1,3-diamine";"C5H14N2";"CN(C)CCCN";"InChI=1S/C5H14N2/c1-7(2)5-3-4-6/h3-6H2,1-2H3";"IUNMPGNGSSIWFP-UHFFFAOYSA-N";"102.181";"102.1156985";"1.74";"3.12";"1.97";"2.28";"0.46";"0";"0.1541"
201;201;"109-59-1";"DTXSID4047466";"2-Isopropoxyethanol";"2-[(Propan-2-yl)oxy]ethan-1-ol";"C5H12O2";"CC(C)OCCO";"InChI=1S/C5H12O2/c1-5(2)7-4-3-6/h5-6H,3-4H2,1-2H3";"HCGFUIQPSOCUHI-UHFFFAOYSA-N";"104.149";"104.0837296";"1.31";"1.82";"1.45";"1.56";"0.16";"0";"0.0199"
202;202;"109-65-9";"DTXSID6021903";"1-Bromobutane";"1-Bromobutane";"C4H9Br";"CCCCBr";"InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3";"MPPPKRYCTPRNTB-UHFFFAOYSA-N";"137.02";"135.988763";"1.7";"4.41";"2.82";"3.57";"0.56";"1";"-"
203;203;"109-73-9";"DTXSID1021904";"Butylamine";"Butan-1-amine";"C4H11N";"CCCCN";"InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3";"HQABUPZFAYXKJW-UHFFFAOYSA-N";"73.139";"73.08914936";"2.3";"3.22";"2.43";"2.44";"0.71";"0";"0.0791"
204;204;"109-78-4";"DTXSID1025433";"3-Hydroxypropanenitrile";"3-Hydroxypropanenitrile";"C3H5NO";"OCCC#N";"InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2";"WSGYTJNNHPZFKR-UHFFFAOYSA-N";"71.079";"71.03711379";"1.35";"2.32";"1.4";"3.07";"0.69";"0";"0.1072"
205;205;"109-83-1";"DTXSID5025603";"N-Methylethanolamine";"2-(Methylamino)ethan-1-ol";"C3H9NO";"CNCCO";"InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3";"OPKOKAMJFNKNAS-UHFFFAOYSA-N";"75.111";"75.06841391";"1.73";"2";"1.18";"1.6";"0.48";"0";"0.0125"
206;206;"109-86-4";"DTXSID5024182";"2-Methoxyethanol";"2-Methoxyethan-1-ol";"C3H8O2";"COCCO";"InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3";"XNWFRZJHXBZDAG-UHFFFAOYSA-N";"76.095";"76.0524295";"1.51";"1.71";"1.11";"1.21";"0.51";"0";"0.0431"
207;207;"110-01-0";"DTXSID3047760";"Tetrahydrothiophene";"Thiolane";"C4H8S";"C1CCSC1";"InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2";"RAOIDOHSFRTOEL-UHFFFAOYSA-N";"88.17";"88.03467143";"1.7";"3.11";"2.23";"2.63";"0.12";"0.11";"0.0661"
208;208;"110-03-2";"DTXSID0026830";"2,5-Dimethylhexane-2,5-diol";"2,5-Dimethylhexane-2,5-diol";"C8H18O2";"CC(C)(O)CCC(C)(C)O";"InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3";"ZWNMRZQYWRLGMM-UHFFFAOYSA-N";"146.23";"146.1306798";"N/A";"2.65";"1.64";"2.34";"0.77";"-0.04";"0.0326"
209;209;"110-05-4";"DTXSID2024955";"Di-tert-butyl peroxide";"2-(tert-Butylperoxy)-2-methylpropane";"C8H18O2";"CC(C)(C)OOC(C)(C)C";"InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3";"LSXWFXONGKSEMY-UHFFFAOYSA-N";"146.23";"146.1306798";"N/A";"N/A";"N/A";"N/A";"0.74";"0";"0.137"
210;210;"110-12-3";"DTXSID5021914";"5-Methyl-2-hexanone";"5-Methylhexan-2-one";"C7H14O";"CC(C)CCC(C)=O";"InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3";"FFWSICBKRCICMR-UHFFFAOYSA-N";"114.188";"114.1044651";"1.55";"2.99";"2.35";"2.86";"0.65";"-0.05";"0.0905"
211;211;"110-15-6";"DTXSID6023602";"Butanedioic acid";"Butanedioic acid";"C4H6O4";"OC(=O)CCC(O)=O";"InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)";"KDYFGRWQOYBRFD-UHFFFAOYSA-N";"118.088";"118.0266087";"1.72";"2.66";"2.06";"2.66";"0.77";"0.1";"0.087"
212;212;"110-16-7";"DTXSID8021517";"Maleic acid";"(2Z)-But-2-enedioic acid";"C4H4O4";"OC(=O)C=CC(O)=O";"InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-";"VZCYOOQTPOCHFL-UPHRSURJSA-N";"116.072";"116.0109586";"2.21";"2.76";"2.12";"4.37";"0.79";"0";"0.0182"
214;214;"110-21-4";"DTXSID6024628";"Biurea";"Hydrazine-1,2-dicarboxamide";"C2H6N4O2";"NC(=O)NNC(N)=O";"InChI=1S/C2H6N4O2/c3-1(7)5-6-2(4)8/h(H3,3,5,7)(H3,4,6,8)";"ULUZGMIUTMRARO-UHFFFAOYSA-N";"118.096";"118.0490754";"N/A";"2.81";"N/A";"0.58";"0.62";"0";"0.0141"
215;215;"110-25-8";"DTXSID5042243";"Oleyl sarcosine";"N-Methyl-N-[(9Z)-octadec-9-enoyl]glycine";"C21H39NO3";"CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(O)=O";"InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25/h10-11H,3-9,12-19H2,1-2H3,(H,24,25)/b11-10-";"DIOYAVUHUXAUPX-KHPPLWFESA-N";"353.547";"353.2929941";"N/A";"4.73";"5.83";"5.59";"0.52";"0.05";"0.2064"
216;216;"110-27-0";"DTXSID0026838";"Isopropyl tetradecanoate";"Propan-2-yl tetradecanoate";"C17H34O2";"CCCCCCCCCCCCCC(=O)OC(C)C";"InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h16H,4-15H2,1-3H3";"AXISYYRBXTVTFY-UHFFFAOYSA-N";"270.457";"270.2558803";"N/A";"5.29";"5.41";"5.98";"0.28";"0.05";"0.1031"
217;217;"110-33-8";"DTXSID9026841";"Dihexyl hexanedioate";"Dihexyl hexanedioate";"C18H34O4";"CCCCCCOC(=O)CCCCC(=O)OCCCCCC";"InChI=1S/C18H34O4/c1-3-5-7-11-15-21-17(19)13-9-10-14-18(20)22-16-12-8-6-4-2/h3-16H2,1-2H3";"HHECSPXBQJHZAF-UHFFFAOYSA-N";"314.466";"314.2457096";"N/A";"4.97";"5.11";"5.64";"0.29";"0.11";"0.1537"
218;218;"110-42-9";"DTXSID4026842";"Methyl decanoate";"Methyl decanoate";"C11H22O2";"CCCCCCCCCC(=O)OC";"InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3";"YRHYCMZPEVDGFQ-UHFFFAOYSA-N";"186.295";"186.1619799";"N/A";"4.47";"4.38";"4.93";"0.5";"0.13";"0.2001"
219;219;"110-43-0";"DTXSID5021916";"2-Heptanone";"Heptan-2-one";"C7H14O";"CCCCCC(C)=O";"InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3";"CATSNJVOTSVZJV-UHFFFAOYSA-N";"114.188";"114.1044651";"1.83";"3.24";"2.51";"2.94";"0.69";"0.07";"0.0779"
220;220;"110-44-1";"DTXSID3021277";"2E,4E-Hexadienoic acid";"(2E,4E)-Hexa-2,4-dienoic acid";"C6H8O2";"CC=CC=CC(O)=O";"InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+";"WSWCOQWTEOXDQX-MQQKCMAXSA-N";"112.128";"112.0524295";"1.18";"3.36";"2.87";"3.5";"0.58";"0";"0.2213"
221;221;"110-62-3";"DTXSID7021653";"Pentanal";"Pentanal";"C5H10O";"CCCCC=O";"InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3";"HGBOYTHUEUWSSQ-UHFFFAOYSA-N";"86.134";"86.07316494";"1.27";"3.36";"2.98";"3.83";"0.26";"0";"0.208"
222;222;"110-63-4";"DTXSID2024666";"1,4-Butanediol";"Butane-1,4-diol";"C4H10O2";"OCCCCO";"InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2";"WERYXYBDKMZEQL-UHFFFAOYSA-N";"90.122";"90.06807956";"1.77";"1.95";"0.76";"1.73";"0.7";"0";"0.1042"
223;223;"110-64-5";"DTXSID9026849";"2-Butene-1,4-diol";"But-2-ene-1,4-diol";"C4H8O2";"OCC=CCO";"InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2";"ORTVZLZNOYNASJ-UHFFFAOYSA-N";"88.106";"88.0524295";"N/A";"1.98";"0.85";"2.2";"0.62";"0.29";"0.0955"
224;224;"110-65-6";"DTXSID4021921";"2-Butyne-1,4-diol";"But-2-yne-1,4-diol";"C4H6O2";"OCC#CCO";"InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2";"DLDJFQGPPSQZKI-UHFFFAOYSA-N";"86.09";"86.03677943";"2.91";"1.97";"1.12";"3.21";"0.72";"0";"0.0163"
225;225;"11070-44-3";"DTXSID0027729";"Isomethyltetrahydrophthalic anhydride";"-";"-";"CC12CCCC=C1C(=O)OC2=O";"-";"-";"-";"-";"N/A";"N/A";"N/A";"N/A";"0.55";"0.13";"0.0684"
226;226;"110-80-5";"DTXSID7024087";"2-Ethoxyethanol";"2-Ethoxyethan-1-ol";"C4H10O2";"CCOCCO";"InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3";"ZNQVEEAIQZEUHB-UHFFFAOYSA-N";"90.122";"90.06807956";"1.63";"1.07";"1.22";"1.31";"0.22";"0";"0.1419"
227;227;"110-85-0";"DTXSID1021164";"Piperazine";"Piperazine";"C4H10N2";"C1CNCCN1";"InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2";"GLUUGHFHXGJENI-UHFFFAOYSA-N";"86.138";"86.08439833";"1.66";"2.66";"1.74";"1.81";"0";"0";"0.1036"
228;228;"110-91-8";"DTXSID2025688";"Morpholine";"Morpholine";"C4H9NO";"C1COCCN1";"InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2";"YNAVUWVOSKDBBP-UHFFFAOYSA-N";"87.122";"87.06841391";"1.78";"2.48";"1.55";"1.53";"0.37";"0";"0.0426"
229;229;"110-93-0";"DTXSID5021629";"6-Methyl-5-hepten-2-one";"6-Methylhept-5-en-2-one";"C8H14O";"CC(C)=CCCC(C)=O";"InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3";"UHEPJGULSIKKTP-UHFFFAOYSA-N";"126.199";"126.1044651";"1.56";"3.57";"2.55";"3.17";"0.79";"-0.03";"0.0788"
230;230;"110-94-1";"DTXSID2021654";"Glutaric acid";"Pentanedioic acid";"C5H8O4";"OC(=O)CCCC(O)=O";"InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)";"JFCQEDHGNNZCLN-UHFFFAOYSA-N";"132.115";"132.0422587";"N/A";"2.84";"2.36";"2.65";"0.36";"0";"0.0168"
231;231;"110-96-3";"DTXSID5025079";"Diisobutylamine";"2-Methyl-N-(2-methylpropyl)propan-1-amine";"C8H19N";"CC(C)CNCC(C)C";"InChI=1S/C8H19N/c1-7(2)5-9-6-8(3)4/h7-9H,5-6H2,1-4H3";"NJBCRXCAPCODGX-UHFFFAOYSA-N";"129.247";"129.1517496";"2.7";"3.61";"2.7";"3.47";"1.03";"0";"0.0283"
232;232;"110-97-4";"DTXSID8020179";"Diisopropanolamine";"1,1'-Azanediyldi(propan-2-ol)";"C6H15NO2";"CC(O)CNCC(C)O";"InChI=1/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3";"LVTYICIALWPMFW-UHFFFAOYSA-N";"133.191";"133.1102787";"1.45";"2.08";"1.45";"1.54";"0.42";"0.29";"0.0521"
233;233;"110-98-5";"DTXSID7026863";"1,1'-Oxybis-2-propanol";"1,1'-Oxydi(propan-2-ol)";"C6H14O3";"CC(O)COCC(C)O";"InChI=1/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3";"AZUXKVXMJOIAOF-UHFFFAOYSA-N";"134.175";"134.0942943";"0.96";"1.6";"1.44";"1.23";"0.49";"0.23";"0.0175"
234;234;"11099-07-3";"DTXSID9029304";"Glyceryl stearate";"-";"-";"CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O";"-";"-";"-";"-";"N/A";"4.74";"5.67";"5.34";"0.35";"0.12";"0.0969"
235;235;"111109-77-4";"DTXSID0042327";"Dipropylene glycol dimethyl ether";"-";"-";"COCCCOCCCOC";"-";"-";"-";"-";"N/A";"2.7";"2.31";"2.38";"0.6";"0.02";"0"
236;236;"111-11-5";"DTXSID2026864";"Methyl octanoate";"Methyl octanoate";"C9H18O2";"CCCCCCCC(=O)OC";"InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3";"JGHZJRVDZXSNKQ-UHFFFAOYSA-N";"158.241";"158.1306798";"N/A";"3.77";"3.54";"4.27";"0.74";"0.02";"0.052"
237;237;"111-14-8";"DTXSID2021600";"Heptanoic acid";"Heptanoic acid";"C7H14O2";"CCCCCCC(O)=O";"InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)";"MNWFXJYAOYHMED-UHFFFAOYSA-N";"130.187";"130.0993797";"1.27";"3.31";"2.89";"3.72";"0.86";"0";"0.0977"
238;238;"111-15-9";"DTXSID9021928";"Ethylene glycol monoethyl ether acetate";"2-Ethoxyethyl acetate";"C6H12O3";"CCOCCOC(C)=O";"InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3";"SVONRAPFKPVNKG-UHFFFAOYSA-N";"132.159";"132.0786442";"1.69";"2.55";"2.17";"3.5";"0.5";"1";"0.1551"
239;239;"111-17-1";"DTXSID8044200";"3,3'-Thiodipropionic acid";"3,3'-Sulfanediyldipropanoic acid";"C6H10O4S";"OC(=O)CCSCCC(O)=O";"InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)";"ODJQKYXPKWQWNK-UHFFFAOYSA-N";"178.2";"178.02998";"1.77";"3.02";"N/A";"3.22";"0.42";"0.12";"0.1355"
240;240;"1111-78-0";"DTXSID9027360";"Ammonium carbamate";"Ammonium carbamate";"CH6N2O2";"NC(O)=O";"InChI=1S/CH3NO2.H3N/c2-1(3)4;/h2H2,(H,3,4);1H3";"BVCZEBOGSOYJJT-UHFFFAOYSA-N";"78.071";"78.04292744";"N/A";"2.73";"1.04";"1.95";"0.91";"0.12";"0.0165"
241;241;"111-20-6";"DTXSID7026867";"Decanedioic acid";"Decanedioic acid";"C10H18O4";"OC(=O)CCCCCCCCC(O)=O";"InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)";"CXMXRPHRNRROMY-UHFFFAOYSA-N";"202.25";"202.1205091";"1.15";"3.06";"2.73";"4.15";"0.49";"0";"0.1241"
242;242;"1112-39-6";"DTXSID0042379";"Dimethoxydimethylsilane";"Dimethoxy(dimethyl)silane";"C4H12O2Si";"CO[Si](C)(C)OC";"InChI=1S/C4H12O2Si/c1-5-7(3,4)6-2/h1-4H3";"JJQZDUKDJDQPMQ-UHFFFAOYSA-N";"120.223";"120.0606562";"N/A";"N/A";"N/A";"N/A";"0.64";"0.03";"0.0925"
243;243;"111-27-3";"DTXSID8021931";"1-Hexanol";"Hexan-1-ol";"C6H14O";"CCCCCCO";"InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3";"ZSIAUFGUXNUGDI-UHFFFAOYSA-N";"102.177";"102.1044651";"2.15";"3.12";"2.62";"2.94";"0.78";"0.32";"0.094"
244;244;"111-29-5";"DTXSID2041256";"1,5-Pentanediol";"Pentane-1,5-diol";"C5H12O2";"OCCCCCO";"InChI=1S/C5H12O2/c6-4-2-1-3-5-7/h6-7H,1-5H2";"ALQSHHUCVQOPAS-UHFFFAOYSA-N";"104.149";"104.0837296";"1.72";"2.86";"1.07";"1.84";"0.53";"-0.01";"0.0737"
245;245;"111-30-8";"DTXSID6025355";"Glutaraldehyde";"Pentanedial";"C5H8O2";"O=CCCCC=O";"InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2";"SXRSQZLOMIGNAQ-UHFFFAOYSA-N";"100.117";"100.0524295";"2.87";"3.79";"3.35";"4.1";"0.42";"1";"0.1138"
246;246;"111-40-0";"DTXSID2025050";"Diethylenetriamine";"N~1~-(2-Aminoethyl)ethane-1,2-diamine";"C4H13N3";"NCCNCCN";"InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2";"RPNUMPOLZDHAAY-UHFFFAOYSA-N";"103.169";"103.1109474";"1.98";"3.5";"1.82";"1.84";"0.23";"0";"0.0468"
247;247;"111-41-1";"DTXSID7025423";"N-(Hydroxyethyl)ethylenediamine";"2-[(2-Aminoethyl)amino]ethan-1-ol";"C4H12N2O";"NCCNCCO";"InChI=1S/C4H12N2O/c5-1-2-6-3-4-7/h6-7H,1-5H2";"LHIJANUOQQMGNT-UHFFFAOYSA-N";"104.153";"104.094963";"1.54";"2.47";"1.49";"1.41";"0.26";"1";"0.0133"
248;248;"111-42-2";"DTXSID3021932";"Diethanolamine";"2,2'-Azanediyldi(ethan-1-ol)";"C4H11NO2";"OCCNCCO";"InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2";"ZBCBWPMODOFKDW-UHFFFAOYSA-N";"105.137";"105.0789786";"2.19";"2.96";"1.21";"1.85";"0.23";"0";"0.135"
249;249;"111-44-4";"DTXSID9020168";"Bis(2-chloroethyl) ether";"1-Chloro-2-(2-chloroethoxy)ethane";"C4H8Cl2O";"ClCCOCCCl";"InChI=1S/C4H8Cl2O/c5-1-3-7-4-2-6/h1-4H2";"ZNSMNVMLTJELDZ-UHFFFAOYSA-N";"143.01";"141.9952203";"3.28";"2.78";"3.29";"2.99";"0.64";"1";"0.2273"
250;250;"111-46-6";"DTXSID8020462";"Diethylene glycol";"2,2'-Oxydi(ethan-1-ol)";"C4H10O3";"OCCOCCO";"InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2";"MTHSVFCYNBDYFN-UHFFFAOYSA-N";"106.121";"106.0629942";"0.93";"1.27";"0.92";"0.15";"0.21";"0";"0.1616"
251;251;"111-48-8";"DTXSID6026878";"2,2'-Thiobisethanol";"2,2'-Sulfanediyldi(ethan-1-ol)";"C4H10O2S";"OCCSCCO";"InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2";"YODZTKMDCQEPHD-UHFFFAOYSA-N";"122.18";"122.0401507";"1.27";"2.76";"N/A";"1.75";"0.39";"0.12";"0.0177"
252;252;"111-49-9";"DTXSID1026879";"Hexamethyleneimine";"Azepane";"C6H13N";"C1CCCNCC1";"InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2";"ZSIQJIWKELUFRJ-UHFFFAOYSA-N";"99.177";"99.10479942";"3.68";"3.22";"N/A";"2.86";"0.58";"0";"0.1038"
253;253;"1115-20-4";"DTXSID4027361";"3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate";"3-Hydroxy-2,2-dimethylpropyl 3-hydroxy-2,2-dimethylpropanoate";"C10H20O4";"CC(C)(CO)COC(=O)C(C)(C)CO";"InChI=1S/C10H20O4/c1-9(2,5-11)7-14-8(13)10(3,4)6-12/h11-12H,5-7H2,1-4H3";"SZCWBURCISJFEZ-UHFFFAOYSA-N";"204.266";"204.1361591";"N/A";"4.84";"2.3";"2.71";"0.78";"N/A";"0.0315"
254;254;"111-55-7";"DTXSID0026880";"1,2-Ethanediol diacetate";"Ethane-1,2-diyl diacetate";"C6H10O4";"CC(=O)OCCOC(C)=O";"InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3";"JTXMVXSTHSMVQF-UHFFFAOYSA-N";"146.142";"146.0579088";"1.33";"3.03";"1.9";"3.07";"0.59";"0.2";"0.0186"
255;255;"111-66-0";"DTXSID6025804";"1-Octene";"Oct-1-ene";"C8H16";"CCCCCCC=C";"InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3";"KWKAKUADMBZCLK-UHFFFAOYSA-N";"112.216";"112.1252005";"N/A";"4.51";"3.78";"4.85";"0.63";"0";"0.0344"
256;256;"111-69-3";"DTXSID3021936";"Hexanedinitrile";"Hexanedinitrile";"C6H8N2";"N#CCCCCC#N";"InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2";"BTGRAWJCKBQKAO-UHFFFAOYSA-N";"108.144";"108.0687483";"2.84";"3.55";"1.46";"1.94";"0.29";"0";"0.0216"
257;257;"111-71-7";"DTXSID0021597";"Heptanal";"Heptanal";"C7H14O";"CCCCCCC=O";"InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3";"FXHGMKSSBGDXIY-UHFFFAOYSA-N";"114.188";"114.1044651";"1.55";"3.54";"3";"4.19";"0.61";"0";"0.2156"
258;258;"111-76-2";"DTXSID1024097";"2-Butoxyethanol";"2-Butoxyethan-1-ol";"C6H14O2";"CCCCOCCO";"InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3";"POAOYUHQDCAZBD-UHFFFAOYSA-N";"118.176";"118.0993797";"2.4";"2.25";"1.63";"2";"0.43";"0";"0.1533"
259;259;"111-77-3";"DTXSID3025049";"Diethylene glycol monomethyl ether";"2-(2-Methoxyethoxy)ethan-1-ol";"C5H12O3";"COCCOCCO";"InChI=1S/C5H12O3/c1-7-4-5-8-3-2-6/h6H,2-5H2,1H3";"SBASXUCJHJRPEV-UHFFFAOYSA-N";"120.148";"120.0786442";"1.47";"1.74";"1.47";"1.03";"0.42";"0";"0.1096"
260;260;"111-78-4";"DTXSID0026888";"1,5-Cyclooctadiene";"(1Z,5Z)-Cycloocta-1,5-diene";"C8H12";"C1CC=CCCC=C1";"InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7-";"VYXHVRARDIDEHS-QGTKBVGQSA-N";"108.184";"108.0939004";"N/A";"3.76";"3.53";"4.16";"0.45";"N/A";"0.0333"
261;261;"111-82-0";"DTXSID5026889";"Methyl dodecanoate";"Methyl dodecanoate";"C13H26O2";"CCCCCCCCCCCC(=O)OC";"InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3";"UQDUPQYQJKYHQI-UHFFFAOYSA-N";"214.349";"214.1932801";"N/A";"4.91";"4.69";"5.32";"0.44";"0.08";"0.2131"
262;262;"111-84-2";"DTXSID9025796";"Nonane";"Nonane";"C9H20";"CCCCCCCCC";"InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3";"BKIMMITUMNQMOS-UHFFFAOYSA-N";"128.259";"128.1565006";"N/A";"4.81";"4.21";"5.04";"0.51";"0";"0.1319"
263;263;"1118-46-3";"DTXSID0029210";"Butyltin trichloride";"Butyl(trichloro)stannane";"C4H9Cl3Sn";"CCCC[Sn](Cl)(Cl)Cl";"InChI=1S/C4H9.3ClH.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;3*1H;/q;;;;+3/p-3";"YMLFYGFCXGNERH-UHFFFAOYSA-K";"282.18";"281.879185";"N/A";"N/A";"N/A";"N/A";"0.76";"0.81";"0.0982"
264;264;"111-85-3";"DTXSID0021543";"1-Chlorooctane";"1-Chlorooctane";"C8H17Cl";"CCCCCCCCCl";"InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3";"CNDHHGUSRIZDSL-UHFFFAOYSA-N";"148.67";"148.1018782";"N/A";"4.49";"3.67";"4.81";"0.55";"0.02";"0.0594"
265;265;"111-87-5";"DTXSID7021940";"1-Octanol";"Octan-1-ol";"C8H18O";"CCCCCCCCO";"InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3";"KBPLFHHGFOOTCA-UHFFFAOYSA-N";"130.231";"130.1357652";"N/A";"3.14";"3.58";"3.98";"0.79";"0";"0.1237"
266;266;"1118-92-9";"DTXSID9027364";"N,N-Dimethyloctanamide";"N,N-Dimethyloctanamide";"C10H21NO";"CCCCCCCC(=O)N(C)C";"InChI=1S/C10H21NO/c1-4-5-6-7-8-9-10(12)11(2)3/h4-9H2,1-3H3";"VHRUBWHAOUIMDW-UHFFFAOYSA-N";"171.284";"171.1623143";"N/A";"3.94";"3.41";"4.17";"0.65";"0.07";"0.072"
267;267;"111-90-0";"DTXSID2021941";"2-(2-Ethoxyethoxy)ethanol";"2-(2-Ethoxyethoxy)ethan-1-ol";"C6H14O3";"CCOCCOCCO";"InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3";"XXJWXESWEXIICW-UHFFFAOYSA-N";"134.175";"134.0942943";"1.39";"1.53";"1.68";"0.98";"0.28";"0";"0.1191"
268;268;"111-91-1";"DTXSID4023917";"Bis(2-chloroethoxy)methane";"1-Chloro-2-[(2-chloroethoxy)methoxy]ethane";"C5H10Cl2O2";"ClCCOCOCCCl";"InChI=1S/C5H10Cl2O2/c6-1-3-8-5-9-4-2-7/h1-5H2";"NLXGURFLBLRZRO-UHFFFAOYSA-N";"173.03";"172.005785";"3.42";"2.94";"3.28";"2.97";"0.73";"0.67";"0.0297"
269;269;"111-92-2";"DTXSID7024952";"N-Butyl-1-butanamine";"N-Butylbutan-1-amine";"C8H19N";"CCCCNCCCC";"InChI=1S/C8H19N/c1-3-5-7-9-8-6-4-2/h9H,3-8H2,1-2H3";"JQVDAXLFBXTEQA-UHFFFAOYSA-N";"129.247";"129.1517496";"2.83";"3.65";"3.41";"3.82";"0.75";"0";"0.0255"
270;270;"1119-40-0";"DTXSID3025122";"Dimethyl glutarate";"Dimethyl pentanedioate";"C7H12O4";"COC(=O)CCCC(=O)OC";"InChI=1S/C7H12O4/c1-10-6(8)4-3-5-7(9)11-2/h3-5H2,1-2H3";"XTDYIOOONNVFMA-UHFFFAOYSA-N";"160.169";"160.0735589";"N/A";"3.59";"1.83";"3.29";"0.73";"0";"0.1522"
271;271;"111-96-6";"DTXSID1024621";"Diethylene glycol dimethyl ether";"1-Methoxy-2-(2-methoxyethoxy)ethane";"C6H14O3";"COCCOCCOC";"InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3";"SBZXBUIDTXKZTM-UHFFFAOYSA-N";"134.175";"134.0942943";"1.4";"2.35";"1.8";"1.25";"0.32";"0";"0.1097"
272;272;"111-97-7";"DTXSID9026899";"3,3'-Thiodipropionitrile";"3,3'-Sulfanediyldipropanenitrile";"C6H8N2S";"N#CCCSCCC#N";"InChI=1S/C6H8N2S/c7-3-1-5-9-6-2-4-8/h1-2,5-6H2";"NDVLTZFQVDXFAN-UHFFFAOYSA-N";"140.2";"140.0408194";"1.52";"4.99";"N/A";"3.48";"-0.29";"0.17";"0.0483"
273;273;"112-00-5";"DTXSID1026900";"Dodecyltrimethylammonium chloride";"N,N,N-Trimethyldodecan-1-aminium chloride";"C15H34ClN";"CCCCCCCCCCCC[N+](C)(C)C";"InChI=1S/C15H34N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1";"DDXLVDQZPFLQMZ-UHFFFAOYSA-M";"263.89";"263.2379778";"N/A";"N/A";"N/A";"N/A";"0.34";"0.27";"0.3013"
274;274;"1120-21-4";"DTXSID9021689";"Undecane";"Undecane";"C11H24";"CCCCCCCCCCC";"InChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3";"RSJKGSCJYJTIGS-UHFFFAOYSA-N";"156.313";"156.1878008";"N/A";"4.99";"4.74";"5.46";"0.68";"0";"0.1729"
275;275;"1120-36-1";"DTXSID4027367";"1-Tetradecene";"Tetradec-1-ene";"C14H28";"CCCCCCCCCCCCC=C";"InChI=1S/C14H28/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3H,1,4-14H2,2H3";"HFDVRLIODXPAHB-UHFFFAOYSA-N";"196.378";"196.2191009";"N/A";"5.19";"5.74";"6.43";"0.61";"0";"0.1341"
276;276;"112-03-8";"DTXSID1026902";"N,N,N-Trimethyloctadecan-1-aminium chloride";"N,N,N-Trimethyloctadecan-1-aminium chloride";"C21H46ClN";"CCCCCCCCCCCCCCCCCC[N+](C)(C)C";"InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1";"VBIIFPGSPJYLRR-UHFFFAOYSA-M";"348.06";"347.3318782";"N/A";"N/A";"N/A";"N/A";"0.27";"0.26";"0.3412"
277;277;"112-05-0";"DTXSID3021641";"Nonanoic acid";"Nonanoic acid";"C9H18O2";"CCCCCCCCC(O)=O";"InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)";"FBUKVWPVBMHYJY-UHFFFAOYSA-N";"158.241";"158.1306798";"N/A";"3.21";"3.35";"3.18";"0.83";"0.06";"0.1652"
278;278;"112-07-2";"DTXSID1026904";"2-Butoxyethyl acetate";"2-Butoxyethyl acetate";"C8H16O3";"CCCCOCCOC(C)=O";"InChI=1S/C8H16O3/c1-3-4-5-10-6-7-11-8(2)9/h3-7H2,1-2H3";"NQBXSWAWVZHKBZ-UHFFFAOYSA-N";"160.213";"160.1099444";"1.82";"2.98";"2.94";"3.23";"0.5";"0";"0.053"
279;279;"112-15-2";"DTXSID6026905";"2-(2-Ethoxyethoxy)ethyl acetate";"2-(2-Ethoxyethoxy)ethyl acetate";"C8H16O4";"CCOCCOCCOC(C)=O";"InChI=1S/C8H16O4/c1-3-10-4-5-11-6-7-12-8(2)9/h3-7H2,1-2H3";"FPZWZCWUIYYYBU-UHFFFAOYSA-N";"176.212";"176.104859";"1.21";"2.64";"2.35";"2.28";"0.38";"0.17";"0.0193"
280;280;"112-16-3";"DTXSID5044368";"Dodecanoyl chloride";"Dodecanoyl chloride";"C12H23ClO";"CCCCCCCCCCCC(Cl)=O";"InChI=1S/C12H23ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3";"NQGIJDNPUZEBRU-UHFFFAOYSA-N";"218.77";"218.1437431";"N/A";"4.31";"N/A";"5.83";"0.28";"-0.04";"0.1484"
281;281;"112-18-5";"DTXSID1026906";"N,N-Dimethyldodecan-1-amine";"N,N-Dimethyldodecan-1-amine";"C14H31N";"CCCCCCCCCCCCN(C)C";"InChI=1S/C14H31N/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3/h4-14H2,1-3H3";"YWFWDNVOPHGWMX-UHFFFAOYSA-N";"213.409";"213.24565";"N/A";"5.06";"5.25";"5.73";"0.34";"0.1";"0.2722"
282;282;"112-24-3";"DTXSID9023702";"Triethylenetetramine";"N~1~,N~1'~-(Ethane-1,2-diyl)di(ethane-1,2-diamine)";"C6H18N4";"NCCNCCNCCN";"InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2";"VILCJCGEZXAXTO-UHFFFAOYSA-N";"146.238";"146.1531466";"1.77";"3.17";"3.17";"1.98";"0.26";"1";"0.0162"
283;283;"112-25-4";"DTXSID1026908";"2-Hexyloxyethanol";"2-(Hexyloxy)ethan-1-ol";"C8H18O2";"CCCCCCOCCO";"InChI=1S/C8H18O2/c1-2-3-4-5-7-10-8-6-9/h9H,2-8H2,1H3";"UPGSWASWQBLSKZ-UHFFFAOYSA-N";"146.23";"146.1306798";"2.25";"2.71";"3.15";"3.06";"0.49";"-0.01";"0.056"
284;284;"112-27-6";"DTXSID4021393";"Triethylene glycol";"2,2'-[Ethane-1,2-diylbis(oxy)]di(ethan-1-ol)";"C6H14O4";"OCCOCCOCCO";"InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2";"ZIBGPFATKBEMQZ-UHFFFAOYSA-N";"150.174";"150.0892089";"0.95";"0.46";"1.49";"0.31";"0.23";"1";"0.1555"
285;285;"112-30-1";"DTXSID7021946";"1-Decanol";"Decan-1-ol";"C10H22O";"CCCCCCCCCCO";"InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3";"MWKFXSUHUHTGQN-UHFFFAOYSA-N";"158.285";"158.1670653";"1.52";"3.74";"4.33";"4.82";"0.82";"0";"0.1778"
286;286;"112-34-5";"DTXSID8021519";"2-(2-Butoxyethoxy)ethanol";"2-(2-Butoxyethoxy)ethan-1-ol";"C8H18O3";"CCCCOCCOCCO";"InChI=1S/C8H18O3/c1-2-3-5-10-7-8-11-6-4-9/h9H,2-8H2,1H3";"OAYXUHPQHDHDDZ-UHFFFAOYSA-N";"162.229";"162.1255944";"1.46";"2.4";"2.33";"2.49";"0.45";"0";"0.1565"
287;287;"112-35-6";"DTXSID5026912";"2-[2-(2-Methoxyethoxy)ethoxy]ethanol";"2-[2-(2-Methoxyethoxy)ethoxy]ethan-1-ol";"C7H16O4";"COCCOCCOCCO";"InChI=1S/C7H16O4/c1-9-4-5-11-7-6-10-3-2-8/h8H,2-7H2,1H3";"JLGLQAWTXXGVEM-UHFFFAOYSA-N";"164.201";"164.104859";"1.15";"1.64";"2.09";"1.06";"0.31";"0.12";"0.115"
288;288;"112-39-0";"DTXSID4029149";"Methyl hexadecanoate";"Methyl hexadecanoate";"C17H34O2";"CCCCCCCCCCCCCCCC(=O)OC";"InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3";"FLIACVVOZYBSBS-UHFFFAOYSA-N";"270.457";"270.2558803";"N/A";"5.25";"5.68";"6.07";"0.28";"0.02";"0.1264"
289;289;"112-40-3";"DTXSID0026913";"Dodecane";"Dodecane";"C12H26";"CCCCCCCCCCCC";"InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3";"SNRUBQQJIBEYMU-UHFFFAOYSA-N";"170.34";"170.2034508";"N/A";"5.06";"5.22";"5.83";"0.71";"-0.14";"0.0294"
290;290;"112-41-4";"DTXSID5026914";"1-Dodecene";"Dodec-1-ene";"C12H24";"CCCCCCCCCCC=C";"InChI=1S/C12H24/c1-3-5-7-9-11-12-10-8-6-4-2/h3H,1,4-12H2,2H3";"CRSBERNSMYQZNG-UHFFFAOYSA-N";"168.324";"168.1878008";"N/A";"5.06";"5.23";"5.83";"0.81";"-0.1";"0.0326"
291;291;"112-42-5";"DTXSID0026915";"1-Undecanol";"Undecan-1-ol";"C11H24O";"CCCCCCCCCCCO";"InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3";"KJIOQYGWTQBHNH-UHFFFAOYSA-N";"172.312";"172.1827154";"1.76";"4.07";"4.96";"5.22";"0.61";"-0.01";"0.2064"
292;292;"112-50-5";"DTXSID3024368";"2-[2-(2-Ethoxyethoxy)ethoxy]ethanol";"2-[2-(2-Ethoxyethoxy)ethoxy]ethan-1-ol";"C8H18O4";"CCOCCOCCOCCO";"InChI=1S/C8H18O4/c1-2-10-5-6-12-8-7-11-4-3-9/h9H,2-8H2,1H3";"WFSMVVDJSNMRAR-UHFFFAOYSA-N";"178.228";"178.1205091";"1.36";"1.86";"2.18";"1.68";"0.26";"0.3";"0.0158"
293;293;"112-52-7";"DTXSID0025492";"1-Chlorododecane";"1-Chlorododecane";"C12H25Cl";"CCCCCCCCCCCCCl";"InChI=1S/C12H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-12H2,1H3";"YAYNEUUHHLGGAH-UHFFFAOYSA-N";"204.78";"204.1644785";"N/A";"5.3";"5.39";"6.15";"0.28";"0";"0.1297"
294;294;"112-53-8";"DTXSID5026918";"1-Dodecanol";"Dodecan-1-ol";"C12H26O";"CCCCCCCCCCCCO";"InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3";"LQZZUXJYWNFBMV-UHFFFAOYSA-N";"186.339";"186.1983655";"N/A";"4.52";"5.16";"5.27";"0.53";"0";"0.1111"
295;295;"112-55-0";"DTXSID6025220";"1-Dodecanethiol";"Dodecane-1-thiol";"C12H26S";"CCCCCCCCCCCCS";"InChI=1S/C12H26S/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3";"WNAHIZMDSQCWRP-UHFFFAOYSA-N";"202.4";"202.175522";"N/A";"5.45";"N/A";"6.41";"0.62";"0";"0.2054"
296;296;"112-57-2";"DTXSID7026108";"Tetraethylenepentamine";"N~1~,N~1'~-[Azanediyldi(ethane-2,1-diyl)]di(ethane-1,2-diamine)";"C8H23N5";"NCCNCCNCCNCCN";"InChI=1S/C8H23N5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h11-13H,1-10H2";"FAGUFWYHJQFNRV-UHFFFAOYSA-N";"189.307";"189.1953458";"1.68";"2.92";"1.95";"1.85";"0.22";"1";"0.0147"
297;297;"112-59-4";"DTXSID4026921";"2-[2-(Hexyloxy)ethoxy]ethanol";"2-[2-(Hexyloxy)ethoxy]ethan-1-ol";"C10H22O3";"CCCCCCOCCOCCO";"InChI=1S/C10H22O3/c1-2-3-4-5-7-12-9-10-13-8-6-11/h11H,2-10H2,1H3";"GZMAAYIALGURDQ-UHFFFAOYSA-N";"190.283";"190.1568946";"1.9";"2.89";"3.07";"3.43";"0.32";"0.13";"0.0581"
298;298;"112-60-7";"DTXSID9026922";"Tetraethylene glycol";"2,2'-{Oxybis[(ethane-2,1-diyl)oxy]}di(ethan-1-ol)";"C8H18O5";"OCCOCCOCCOCCO";"InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2";"UWHCKJMYHZGTIT-UHFFFAOYSA-N";"194.227";"194.1154237";"0.78";"1.26";"1.88";"1.41";"0.16";"0.51";"0.1816"
299;299;"112-62-9";"DTXSID5025811";"Methyl (9Z)-octadec-9-enoate";"Methyl (9Z)-octadec-9-enoate";"C19H36O2";"CCCCCCCCC=CCCCCCCCC(=O)OC";"InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-";"QYDYPVFESGNLHU-KHPPLWFESA-N";"296.495";"296.2715304";"N/A";"5.52";"6.02";"5.84";"0.47";"0";"0.0608"
300;300;"112-70-9";"DTXSID2021947";"1-Tridecanol";"Tridecan-1-ol";"C13H28O";"CCCCCCCCCCCCCO";"InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3";"XFRVVPUIAFSTFO-UHFFFAOYSA-N";"200.366";"200.2140155";"1.07";"4.7";"5.45";"5.53";"0.51";"0";"0.2306"
301;301;"112-72-1";"DTXSID9026926";"1-Tetradecanol";"Tetradecan-1-ol";"C14H30O";"CCCCCCCCCCCCCCO";"InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3";"HLZKNKRTKFSKGZ-UHFFFAOYSA-N";"214.393";"214.2296656";"N/A";"4.96";"4.67";"5.7";"0.46";"-0.05";"0.206"
302;302;"112-82-3";"DTXSID2049397";"1-Bromohexadecane";"1-Bromohexadecane";"C16H33Br";"CCCCCCCCCCCCCCCCBr";"InChI=1S/C16H33Br/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3";"HNTGIJLWHDPAFN-UHFFFAOYSA-N";"305.344";"304.176564";"N/A";"5.83";"6.63";"6.93";"0.36";"-0.02";"0.058"
303;303;"112-86-7";"DTXSID8026931";"(13Z)-Docos-13-enoic acid";"(13Z)-Docos-13-enoic acid";"C22H42O2";"CCCCCCCCC=CCCCCCCCCCCCC(O)=O";"InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-";"DPUOLQHDNGRHBS-KTKRTIGZSA-N";"338.576";"338.3184806";"N/A";"5.29";"6.93";"6.29";"0.58";"0.01";"0.1578"
304;304;"112-88-9";"DTXSID3026932";"1-Octadecene";"Octadec-1-ene";"C18H36";"CCCCCCCCCCCCCCCCC=C";"InChI=1S/C18H36/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3H,1,4-18H2,2H3";"CCCMONHAUSKTEQ-UHFFFAOYSA-N";"252.486";"252.2817012";"N/A";"5.77";"6.73";"6.54";"0.75";"-0.05";"0.033"
305;305;"1134-23-2";"DTXSID6032356";"Cycloate";"S-Ethyl cyclohexyl(ethyl)carbamothioate";"C11H21NOS";"CCSC(=O)N(CC)C1CCCCC1";"InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3";"DFCAFRGABIXSDS-UHFFFAOYSA-N";"215.36";"215.1343855";"2.11";"4.55";"N/A";"N/A";"0.44";"0.35";"0.217"
306;306;"1141-38-4";"DTXSID5029211";"2,6-Naphthalenedicarboxylic acid";"Naphthalene-2,6-dicarboxylic acid";"C12H8O4";"OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O";"InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)";"RXOHFPCZGPKIRD-UHFFFAOYSA-N";"216.192";"216.0422587";"N/A";"3.54";"3.22";"N/A";"0.79";"0.23";"0.0701"
307;307;"114-26-1";"DTXSID7021948";"Propoxur";"2-[(Propan-2-yl)oxy]phenyl methylcarbamate";"C11H15NO3";"CNC(=O)OC1=CC=CC=C1OC(C)C";"InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)";"ISRUGXGCCGIOQO-UHFFFAOYSA-N";"209.245";"209.1051933";"3.71";"4.91";"3.39";"4.38";"0.68";"1";"0.0998"
308;308;"115-27-5";"DTXSID2026941";"Chlorendic anhydride";"4,5,6,7,8,8-Hexachloro-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione";"C9H2Cl6O3";"ClC1=C(Cl)C2(Cl)C3C(C(=O)OC3=O)C1(Cl)C2(Cl)Cl";"InChI=1/C9H2Cl6O3/c10-3-4(11)8(13)2-1(5(16)18-6(2)17)7(3,12)9(8,14)15/h1-2H";"FLBJFXNAEMSXGL-UHFFFAOYSA-N";"370.81";"367.8135101";"2.21";"N/A";"N/A";"N/A";"0.65";"0.31";"0.0251"
309;309;"115-29-7";"DTXSID1020560";"Endosulfan";"6,7,8,9,10,10-Hexachloro-1,5,5a,6,9,9a-hexahydro-3H-6,9-methano-3lambda~4~-2,4,3lambda~4~-benzodioxathiepin-3-one";"C9H6Cl6O3S";"ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl";"InChI=1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2";"RDYMFSUJUZBWLH-UHFFFAOYSA-N";"406.9";"403.8168814";"4.35";"6.08";"N/A";"8.48";"0.48";"N/A";"0.328"
310;310;"115-32-2";"DTXSID4020450";"Dicofol";"2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethan-1-ol";"C14H9Cl5O";"OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl";"InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H";"UOAMTSKGCBMZTC-UHFFFAOYSA-N";"370.48";"367.9096034";"2.81";"6.32";"5.69";"5.86";"0.84";"0";"0.3105"
311;311;"1156-19-0";"DTXSID3021358";"Tolazamide";"N-[(Azepan-1-yl)carbamoyl]-4-methylbenzene-1-sulfonamide";"C14H21N3O3S";"CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1";"InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)";"OUDSBRTVNLOZBN-UHFFFAOYSA-N";"311.4";"311.1303627";"N/A";"N/A";"N/A";"N/A";"1";"0";"0.0379"
312;312;"115-77-5";"DTXSID2026943";"Pentaerythritol";"2,2-Bis(hydroxymethyl)propane-1,3-diol";"C5H12O4";"OCC(CO)(CO)CO";"InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2";"WXZMFSXDPGVJKK-UHFFFAOYSA-N";"136.147";"136.0735589";"0.84";"1.49";"0.7";"1.02";"0.63";"0";"0.0967"
313;313;"115-86-6";"DTXSID1021952";"Triphenyl phosphate";"Triphenyl phosphate";"C18H15O4P";"O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1";"InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H";"XZZNDPSIHUTMOC-UHFFFAOYSA-N";"326.288";"326.070796";"1.97";"5.51";"4.81";"5.54";"0.5";"0";"0.2194"
314;314;"115-95-7";"DTXSID7026946";"Linalyl acetate";"3,7-Dimethylocta-1,6-dien-3-yl acetate";"C12H20O2";"CC(C)=CCCC(C)(OC(C)=O)C=C";"InChI=1/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3";"UWKAYLJWKGQEPM-UHFFFAOYSA-N";"196.29";"196.1463299";"1.15";"5.04";"3.99";"5.01";"0.47";"0.07";"0.1001"
315;315;"115-96-8";"DTXSID5021411";"Tris(2-chloroethyl) phosphate";"Tris(2-chloroethyl) phosphate";"C6H12Cl3O4P";"ClCCOP(=O)(OCCCl)OCCCl";"InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2";"HQUQLFOMPYWACS-UHFFFAOYSA-N";"285.48";"283.953879";"2.37";"7.11";"3.06";"4.22";"0.48";"0";"0.1045"
316;316;"116-02-9";"DTXSID9041815";"3,3,5-Trimethylcyclohexanol";"3,3,5-Trimethylcyclohexan-1-ol";"C9H18O";"CC1CC(O)CC(C)(C)C1";"InChI=1/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3";"BRRVXFOKWJKTGG-UHFFFAOYSA-N";"142.242";"142.1357652";"1.64";"3.28";"3.31";"3.42";"0.97";"-0.04";"0.0238"
317;317;"116-53-0";"DTXSID5021621";"2-Methylbutanoic acid";"2-Methylbutanoic acid";"C5H10O2";"CCC(C)C(O)=O";"InChI=1/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)";"WLAMNBDJUVNPJU-UHFFFAOYSA-N";"102.133";"102.0680796";"1.77";"3.17";"2.46";"2.89";"0.84";"0.06";"0.0272"
318;318;"117-08-8";"DTXSID7026102";"Tetrachlorophthalic anhydride";"4,5,6,7-Tetrachloro-2-benzofuran-1,3-dione";"C8Cl4O3";"ClC1=C2C(=O)OC(=O)C2=C(Cl)C(Cl)=C1Cl";"InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11";"AUHHYELHRWCWEZ-UHFFFAOYSA-N";"285.89";"283.8601547";"N/A";"N/A";"N/A";"N/A";"0.27";"0";"0.1025"
319;319;"117-79-3";"DTXSID6020068";"2-Aminoanthraquinone";"2-Aminoanthracene-9,10-dione";"C14H9NO2";"NC1=CC=C2C(=O)C3=C(C=CC=C3)C(=O)C2=C1";"InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2";"XOGPDSATLSAZEK-UHFFFAOYSA-N";"223.231";"223.0633285";"N/A";"4.61";"3.69";"4.71";"0.7";"1";"0.2921"
320;320;"117-81-7";"DTXSID5020607";"Di(2-ethylhexyl) phthalate";"Bis(2-ethylhexyl) benzene-1,2-dicarboxylate";"C24H38O4";"CCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC";"InChI=1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3";"BJQHLKABXJIVAM-UHFFFAOYSA-N";"390.564";"390.2770097";"1.11";"4.55";"6.65";"2.55";"0.76";"0.05";"0.2099"
321;321;"117-84-0";"DTXSID1021956";"Di-n-octyl phthalate";"Dioctyl benzene-1,2-dicarboxylate";"C24H38O4";"CCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCCC";"InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3";"MQIUGAXCHLFZKX-UHFFFAOYSA-N";"390.564";"390.2770097";"0.92";"5.25";"6.78";"6.51";"0.67";"0";"0.1779"
322;322;"118-48-9";"DTXSID6026955";"2H-3,1-Benzoxazine-2,4(1H)-dione";"2H-3,1-Benzoxazine-2,4(1H)-dione";"C8H5NO3";"O=C1NC2=C(C=CC=C2)C(=O)O1";"InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)";"TXJUTRJFNRYTHH-UHFFFAOYSA-N";"163.132";"163.026943";"N/A";"N/A";"N/A";"N/A";"0.56";"0.39";"0.0419"
323;323;"118-52-5";"DTXSID4024985";"1,3-Dichloro-5,5-dimethylhydantoin";"1,3-Dichloro-5,5-dimethylimidazolidine-2,4-dione";"C5H6Cl2N2O2";"CC1(C)N(Cl)C(=O)N(Cl)C1=O";"InChI=1S/C5H6Cl2N2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3";"KEQGZUUPPQEDPF-UHFFFAOYSA-N";"197.02";"195.9806328";"2.56";"N/A";"N/A";"1.9";"0.82";"0";"0.1383"
324;324;"1185-55-3";"DTXSID3027370";"Trimethoxymethylsilane";"Trimethoxy(methyl)silane";"C4H12O3Si";"CO[Si](C)(OC)OC";"InChI=1S/C4H12O3Si/c1-5-8(4,6-2)7-3/h1-4H3";"BFXIKLCIZHOAAZ-UHFFFAOYSA-N";"136.222";"136.0555708";"1.06";"N/A";"N/A";"N/A";"0.63";"0.01";"0.0527"
325;325;"118-58-1";"DTXSID1024598";"Benzyl salicylate";"Benzyl 2-hydroxybenzoate";"C14H12O3";"OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1";"InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2";"ZCTQGTTXIYCGGC-UHFFFAOYSA-N";"228.247";"228.0786442";"2.01";"4.78";"4.45";"5.04";"0.76";"0";"0.1416"
326;326;"118-69-4";"DTXSID3040697";"2,6-Dichlorotoluene";"1,3-Dichloro-2-methylbenzene";"C7H6Cl2";"CC1=C(Cl)C=CC=C1Cl";"InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3";"DMEDNTFWIHCBRK-UHFFFAOYSA-N";"161.03";"159.9846556";"N/A";"4.78";"3.67";"4.46";"0.3";"-0.02";"0.037"
327;327;"118-79-6";"DTXSID6021959";"2,4,6-Tribromophenol";"2,4,6-Tribromophenol";"C6H3Br3O";"OC1=C(Br)C=C(Br)C=C1Br";"InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H";"BSWWXRFVMJHFBN-UHFFFAOYSA-N";"330.801";"327.773404";"2.22";"5.73";"4.91";"4.71";"N/A";"0";"0.2278"
328;328;"118-82-1";"DTXSID7022411";"4,4'-Methylenebis(2,6-di-t-butylphenol)";"4,4'-Methylenebis(2,6-di-tert-butylphenol)";"C29H44O2";"CC(C)(C)C1=CC(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C";"InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3";"MDWVSAYEQPLWMX-UHFFFAOYSA-N";"424.669";"424.3341307";"N/A";"6.44";"N/A";"7.12";"0.88";"0";"0.1097"
329;329;"119-07-3";"DTXSID1047497";"Octyl decyl phthalate";"Decyl octyl benzene-1,2-dicarboxylate";"C26H42O4";"CCCCCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCCC";"InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3";"LVAGMBHLXLZJKZ-UHFFFAOYSA-N";"418.618";"418.3083098";"0.98";"5.35";"7.14";"6.85";"0.58";"-0.02";"0.1581"
330;330;"119-36-8";"DTXSID5025659";"Methyl salicylate";"Methyl 2-hydroxybenzoate";"C8H8O3";"COC(=O)C1=C(O)C=CC=C1";"InChI=1S/C8H8O3/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5,9H,1H3";"OSWPMRLSEDHDFF-UHFFFAOYSA-N";"152.149";"152.0473441";"2.23";"3.66";"3.08";"3.67";"0.44";"1";"0.2255"
331;331;"119-47-1";"DTXSID4020870";"2,2'-Methylenebis(4-methyl-6-tert-butylphenol)";"2,2'-Methylenebis(6-tert-butyl-4-methylphenol)";"C23H32O2";"CC1=CC(CC2=CC(C)=CC(=C2O)C(C)(C)C)=C(O)C(=C1)C(C)(C)C";"InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3";"KGRVJHAUYBGFFP-UHFFFAOYSA-N";"340.507";"340.2402303";"N/A";"6.07";"6.02";"6.82";"0.63";"0";"0.271"
332;332;"119-53-9";"DTXSID1020144";"Benzoin";"2-Hydroxy-1,2-diphenylethan-1-one";"C14H12O2";"OC(C(=O)C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H";"ISAOCJYIOMOJEB-UHFFFAOYSA-N";"212.248";"212.0837296";"1.33";"4.28";"3.74";"4.45";"0.55";"0";"0.0294"
333;333;"119-61-9";"DTXSID0021961";"Benzophenone";"Diphenylmethanone";"C13H10O";"O=C(C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H";"RWCCWEUUXYIKHB-UHFFFAOYSA-N";"182.222";"182.0731649";"N/A";"4.7";"3.87";"4.09";"0.55";"0";"0.1599"
334;334;"119-64-2";"DTXSID1026118";"Tetralin";"1,2,3,4-Tetrahydronaphthalene";"C10H12";"C1CCC2=C(C1)C=CC=C2";"InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2";"CXWXQJXEFPUFDZ-UHFFFAOYSA-N";"132.206";"132.0939004";"1.92";"4.24";"3.47";"4.38";"0.45";"0";"0.0623"
335;335;"120-12-7";"DTXSID0023878";"Anthracene";"Anthracene";"C14H10";"C1=CC2=CC3=C(C=CC=C3)C=C2C=C1";"InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H";"MWPLVEDNUUSJAV-UHFFFAOYSA-N";"178.234";"178.0782503";"N/A";"6.7";"4.25";"5.37";"0.64";"0.6";"0.2044"
336;336;"120-18-3";"DTXSID5044788";"Naphthalene-2-sulfonic acid";"Naphthalene-2-sulfonic acid";"C10H8O3S";"OS(=O)(=O)C1=CC2=C(C=CC=C2)C=C1";"InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)";"KVBGVZZKJNLNJU-UHFFFAOYSA-N";"208.23";"208.0194153";"1.67";"N/A";"N/A";"3.98";"0.87";"0.25";"0.1313"
337;337;"120-32-1";"DTXSID5020154";"Clorophene";"2-Benzyl-4-chlorophenol";"C13H11ClO";"OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1";"InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2";"NCKMMSIFQUPKCK-UHFFFAOYSA-N";"218.68";"218.0498427";"2.11";"5.34";"4.95";"5.33";"0.72";"0";"0.3691"
338;338;"120-36-5";"DTXSID0020440";"Dichlorprop";"2-(2,4-Dichlorophenoxy)propanoic acid";"C9H8Cl2O3";"CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O";"InChI=1/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)";"MZHCENGPTKEIGP-UHFFFAOYSA-N";"235.06";"233.9850495";"2.83";"3.74";"4.1";"4.26";"0.73";"0";"0.0712"
339;339;"120-51-4";"DTXSID8029153";"Benzyl benzoate";"Benzyl benzoate";"C14H12O2";"O=C(OCC1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2";"SESFRYSPDFLNCH-UHFFFAOYSA-N";"212.248";"212.0837296";"2.05";"4.48";"4.45";"5.07";"0.45";"-0.03";"0.1204"
340;340;"120-55-8";"DTXSID0026967";"Diethylene glycol dibenzoate";"Oxydi(ethane-2,1-diyl) dibenzoate";"C18H18O5";"O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2";"NXQMCAOPTPLPRL-UHFFFAOYSA-N";"314.337";"314.1154237";"2.05";"4.58";"4.67";"5.33";"0.53";"0.25";"0.1551"
341;341;"120-56-9";"DTXSID7029611";"Triethylene glycol dibenzoate";"[(Ethane-1,2-diyl)bis(oxy)ethane-2,1-diyl] dibenzoate";"C20H22O6";"O=C(OCCOCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C20H22O6/c21-19(17-7-3-1-4-8-17)25-15-13-23-11-12-24-14-16-26-20(22)18-9-5-2-6-10-18/h1-10H,11-16H2";"AHSGHEXYEABOKT-UHFFFAOYSA-N";"358.39";"358.1416384";"N/A";"4.47";"4.71";"5.18";"0.34";"0.05";"0.188"
342;342;"120-61-6";"DTXSID0020498";"Dimethyl terephthalate";"Dimethyl benzene-1,4-dicarboxylate";"C10H10O4";"COC(=O)C1=CC=C(C=C1)C(=O)OC";"InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3";"WOZVHXUHUFLZGK-UHFFFAOYSA-N";"194.186";"194.0579088";"N/A";"3.63";"3.32";"4.16";"0.53";"0";"0.1817"
343;343;"12071-83-9";"DTXSID1052741";"Propineb";"[Propane-1,2-diylbiscarbamodithioato(2-)-kappaS]zinc";"C5H8N2S4Zn";"CC(CN=C(S)S)N=C(S)S";"InChI=1/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2";"KKMLIVYBGSAJPM-UHFFFAOYSA-L";"289.75";"287.886175";"N/A";"5.16";"N/A";"N/A";"N/A";"N/A";"-"
344;344;"120-80-9";"DTXSID3020257";"Catechol";"Benzene-1,2-diol";"C6H6O2";"OC1=C(O)C=CC=C1";"InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H";"YCIMNLLNPGFGHC-UHFFFAOYSA-N";"110.112";"110.0367794";"2.63";"3.98";"3.75";"4.29";"0.54";"0";"0.2668"
345;345;"120-82-1";"DTXSID0021965";"1,2,4-Trichlorobenzene";"1,2,4-Trichlorobenzene";"C6H3Cl3";"ClC1=CC(Cl)=C(Cl)C=C1";"InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H";"PBKONEOXTCPAFI-UHFFFAOYSA-N";"181.44";"179.9300332";"2.38";"4.83";"4.08";"4.8";"0.41";"0";"0.0819"
346;346;"120-92-3";"DTXSID3029154";"Cyclopentanone";"Cyclopentanone";"C5H8O";"O=C1CCCC1";"InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2";"BGTOWKSIORTVQH-UHFFFAOYSA-N";"84.118";"84.05751488";"N/A";"2.94";"2.14";"2.41";"0.64";"0.03";"0.0985"
347;347;"120-95-6";"DTXSID9026974";"2,4-Di-tert-pentylphenol";"2,4-Bis(2-methylbutan-2-yl)phenol";"C16H26O";"CCC(C)(C)C1=CC(=C(O)C=C1)C(C)(C)CC";"InChI=1S/C16H26O/c1-7-15(3,4)12-9-10-14(17)13(11-12)16(5,6)8-2/h9-11,17H,7-8H2,1-6H3";"WMVJWKURWRGJCI-UHFFFAOYSA-N";"234.383";"234.1983655";"2.85";"5.56";"4.68";"5.36";"0.61";"0.03";"0.2884"
348;348;"121-03-9";"DTXSID4026975";"2-Methyl-5-nitrobenzenesulfonic acid";"2-Methyl-5-nitrobenzene-1-sulfonic acid";"C7H7NO5S";"CC1=CC=C(C=C1S(O)(=O)=O)N(=O)=O";"InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)";"ZDTXQHVBLWYPHS-UHFFFAOYSA-N";"217.2";"217.0044935";"1.77";"N/A";"N/A";"4.07";"0.48";"0.11";"0.0558"
349;349;"121-14-2";"DTXSID0020529";"2,4-Dinitrotoluene";"1-Methyl-2,4-dinitrobenzene";"C7H6N2O4";"CC1=C(C=C(C=C1)N(=O)=O)N(=O)=O";"InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3";"RMBFBMJGBANMMK-UHFFFAOYSA-N";"182.135";"182.0327567";"2.83";"3.72";"3.87";"3.77";"0.47";"1";"0.1527"
350;350;"121-32-4";"DTXSID5021968";"3-Ethoxy-4-hydroxybenzaldehyde";"3-Ethoxy-4-hydroxybenzaldehyde";"C9H10O3";"CCOC1=C(O)C=CC(C=O)=C1";"InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3";"CBOQJANXLMLOSS-UHFFFAOYSA-N";"166.176";"166.0629942";"2.02";"4.12";"3.02";"3.28";"0.79";"0";"0.094"
351;351;"121-33-5";"DTXSID0021969";"4-Hydroxy-3-methoxybenzaldehyde";"4-Hydroxy-3-methoxybenzaldehyde";"C8H8O3";"COC1=C(O)C=CC(C=O)=C1";"InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3";"MWOOGOJBHIARFG-UHFFFAOYSA-N";"152.149";"152.0473441";"1.98";"4.06";"2.97";"3.12";"0.68";"0";"0.1789"
352;352;"121-45-9";"DTXSID4026979";"Trimethyl phosphite";"Trimethyl phosphite";"C3H9O3P";"COP(OC)OC";"InChI=1S/C3H9O3P/c1-4-7(5-2)6-3/h1-3H3";"CYTQBVOFDCPGCX-UHFFFAOYSA-N";"124.076";"124.0289311";"1.89";"N/A";"N/A";"N/A";"0.78";"0.47";"0.0608"
353;353;"121-57-3";"DTXSID6024464";"4-Aminobenzenesulfonic acid";"4-Aminobenzene-1-sulfonic acid";"C6H7NO3S";"NC1=CC=C(C=C1)S(O)(=O)=O";"InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)";"HVBSAKJJOYLTQU-UHFFFAOYSA-N";"173.19";"173.0146643";"1.15";"N/A";"N/A";"3.24";"0.45";"0";"-"
354;354;"121-69-7";"DTXSID2020507";"N,N-Dimethylaniline";"N,N-Dimethylaniline";"C8H11N";"CN(C)C1=CC=CC=C1";"InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3";"JLTDJTHDQAWBAV-UHFFFAOYSA-N";"121.183";"121.0891494";"2.1";"4.38";"3.28";"3.27";"0.68";"0";"0.148"
355;355;"121-73-3";"DTXSID4021971";"1-Chloro-3-nitrobenzene";"1-Chloro-3-nitrobenzene";"C6H4ClNO2";"[O-][N+](=O)C1=CC=CC(Cl)=C1";"InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H";"KMAQZIILEGKYQZ-UHFFFAOYSA-N";"157.55";"156.9930561";"2.57";"3.84";"3.73";"3.93";"0.14";"0";"0.1529"
356;356;"121-75-5";"DTXSID4020791";"Malathion";"Diethyl 2-[(dimethoxyphosphorothioyl)sulfanyl]butanedioate";"C10H19O6PS2";"CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC";"InChI=1/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3";"JXSJBGJIGXNWCI-UHFFFAOYSA-N";"330.35";"330.0360677";"3.06";"8.35";"N/A";"4.42";"0";"0.38";"0.2216"
357;357;"121-86-8";"DTXSID3026984";"2-Chloro-1-methyl-4-nitrobenzene";"2-Chloro-1-methyl-4-nitrobenzene";"C7H6ClNO2";"CC1=CC=C(C=C1Cl)N(=O)=O";"InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3";"LLYXJBROWQDVMI-UHFFFAOYSA-N";"171.58";"171.0087061";"N/A";"4.22";"3.99";"4.19";"0.35";"0.31";"0.0321"
358;358;"121-87-9";"DTXSID4021973";"2-Chloro-4-nitroaniline";"2-Chloro-4-nitroaniline";"C6H5ClN2O2";"NC1=C(Cl)C=C(C=C1)N(=O)=O";"InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2";"LOCWBQIWHWIRGN-UHFFFAOYSA-N";"172.57";"172.0039551";"1.43";"4.49";"3.75";"3.93";"0.22";"1";"0.1237"
359;359;"121-91-5";"DTXSID3021485";"1,3-Benzenedicarboxylic acid";"Benzene-1,3-dicarboxylic acid";"C8H6O4";"OC(=O)C1=CC(=CC=C1)C(O)=O";"InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)";"QQVIHTHCMHWDBS-UHFFFAOYSA-N";"166.132";"166.0266087";"1.2";"4.01";"1.59";"3.63";"0.37";"0";"0.1652"
360;360;"122-01-0";"DTXSID4051619";"4-Chlorobenzoyl chloride";"4-Chlorobenzoyl chloride";"C7H4Cl2O";"ClC(=O)C1=CC=C(Cl)C=C1";"InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H";"RKIDDEGICSMIJA-UHFFFAOYSA-N";"175.01";"173.9639201";"N/A";"4.01";"N/A";"4.34";"0.29";"0";"0.0243"
361;361;"122-19-0";"DTXSID2025139";"N,N-Dimethyl-N-benzyl-N-octadecylammonium chloride";"N-Benzyl-N,N-dimethyloctadecan-1-aminium chloride";"C27H50ClN";"CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1";"InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1";"SFVFIFLLYFPGHH-UHFFFAOYSA-M";"424.15";"423.3631783";"N/A";"N/A";"N/A";"N/A";"0.36";"0.26";"0.3208"
362;362;"122-20-3";"DTXSID5021415";"Triisopropanolamine";"1,1',1''-Nitrilotri(propan-2-ol)";"C9H21NO3";"CC(O)CN(CC(C)O)CC(C)O";"InChI=1/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3";"SLINHMUFWFWBMU-UHFFFAOYSA-N";"191.271";"191.1521435";"1.61";"2";"1.79";"1.86";"0.4";"0.25";"0.0116"
363;363;"1222-05-5";"DTXSID8027373";"Cyclopenta[g]-2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamethyl-";"4,6,6,7,8,8-Hexamethyl-1,3,4,6,7,8-hexahydroindeno[5,6-c]pyran";"C18H26O";"CC1C(C)(C)C2=CC3=C(C=C2C1(C)C)C(C)COC3";"InChI=1/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3";"ONKNPOPIGWHAQC-UHFFFAOYSA-N";"258.405";"258.1983655";"N/A";"5.57";"4.63";"5.32";"0.71";"0";"-"
364;364;"122-34-9";"DTXSID4021268";"Simazine";"6-Chloro-N~2~,N~4~-diethyl-1,3,5-triazine-2,4-diamine";"C7H12ClN5";"CCNC1=NC(NCC)=NC(Cl)=N1";"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)";"ODCWYMIRDDJXKW-UHFFFAOYSA-N";"201.66";"201.0781231";"2.32";"3.33";"N/A";"4.5";"0.45";"0";"0.2022"
365;365;"122-39-4";"DTXSID4021975";"Diphenylamine";"N-Phenylaniline";"C12H11N";"N(C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H";"DMBHHRLKUKUOEG-UHFFFAOYSA-N";"169.227";"169.0891494";"2.18";"4.5";"3.94";"4.65";"0.53";"0";"0.1684"
366;366;"122-40-7";"DTXSID8029157";"2-(Phenylmethylene)-heptanal";"2-Benzylideneheptanal";"C14H18O";"CCCCCC(C=O)=CC1=CC=CC=C1";"InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3";"HMKKIXGYKWDQSV-UHFFFAOYSA-N";"202.297";"202.1357652";"1.73";"5.16";"4.95";"6.27";"0.49";"0";"0.1777"
367;367;"122-51-0";"DTXSID8041957";"Ethyl orthoformate";"(Diethoxymethoxy)ethane";"C7H16O3";"CCOC(OCC)OCC";"InChI=1S/C7H16O3/c1-4-8-7(9-5-2)10-6-3/h7H,4-6H2,1-3H3";"GKASDNZWUGIAMG-UHFFFAOYSA-N";"148.202";"148.1099444";"1.32";"3.01";"2.32";"2.07";"0.95";"-0.04";"0.0556"
368;368;"122-52-1";"DTXSID2026991";"Triethyl phosphite";"Triethyl phosphite";"C6H15O3P";"CCOP(OCC)OCC";"InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3";"BDZBKCUKTQZUTL-UHFFFAOYSA-N";"166.157";"166.0758813";"1.96";"N/A";"N/A";"N/A";"0.79";"0.02";"0.0943"
369;369;"122-62-3";"DTXSID7025055";"Bis(2-ethylhexyl) decanedioate";"Bis(2-ethylhexyl) decanedioate";"C26H50O4";"CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC";"InChI=1/C26H50O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2/h23-24H,5-22H2,1-4H3";"VJHINFRRDQUWOJ-UHFFFAOYSA-N";"426.682";"426.3709101";"1.71";"5.96";"6.78";"6.7";"0.38";"0.23";"0.0925"
370;370;"122-99-6";"DTXSID9021976";"2-Phenoxyethanol";"2-Phenoxyethan-1-ol";"C8H10O2";"OCCOC1=CC=CC=C1";"InChI=1S/C8H10O2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,9H,6-7H2";"QCDWFXQBSFUVSP-UHFFFAOYSA-N";"138.166";"138.0680796";"2.04";"3.18";"2.55";"2.6";"0.56";"0";"0.0543"
371;371;"123-00-2";"DTXSID4041521";"4-Morpholinepropanamine";"3-(Morpholin-4-yl)propan-1-amine";"C7H16N2O";"NCCCN1CCOCC1";"InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2";"UIKUBYKUYUSRSM-UHFFFAOYSA-N";"144.218";"144.1262631";"1.61";"2.8";"2.01";"1.82";"0.28";"0.07";"0.2626"
372;372;"123-01-3";"DTXSID7026994";"Dodecylbenzene";"Dodecylbenzene";"C18H30";"CCCCCCCCCCCCC1=CC=CC=C1";"InChI=1S/C18H30/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h11,13-14,16-17H,2-10,12,15H2,1H3";"KWKXNDCHNDYVRT-UHFFFAOYSA-N";"246.438";"246.234751";"N/A";"5.74";"6.02";"5.94";"0.89";"0";"0.1333"
373;373;"123-05-7";"DTXSID9025291";"2-Ethylhexanal";"2-Ethylhexanal";"C8H16O";"CCCCC(CC)C=O";"InChI=1/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3";"LGYNIFWIKSEESD-UHFFFAOYSA-N";"128.215";"128.1201151";"1.69";"3.8";"3.16";"4.25";"0.74";"0.43";"0.1061"
374;374;"123-07-9";"DTXSID4021977";"4-Ethylphenol";"4-Ethylphenol";"C8H10O";"CCC1=CC=C(O)C=C1";"InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3";"HXDOZKJGKXYMEW-UHFFFAOYSA-N";"122.167";"122.0731649";"N/A";"4.11";"3.21";"4.07";"0.55";"0.02";"0.0933"
375;375;"123-11-5";"DTXSID2026997";"4-Methoxybenzaldehyde";"4-Methoxybenzaldehyde";"C8H8O2";"COC1=CC=C(C=O)C=C1";"InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3";"ZRSNZINYAWTAHE-UHFFFAOYSA-N";"136.15";"136.0524295";"1.96";"4.14";"2.95";"3.69";"0.44";"0";"0.1405"
376;376;"123-18-2";"DTXSID7026998";"2,6,8-Trimethyl-4-nonanone";"2,6,8-Trimethylnonan-4-one";"C12H24O";"CC(C)CC(C)CC(=O)CC(C)C";"InChI=1/C12H24O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-11H,6-8H2,1-5H3";"GFWVDQCGGDBTBS-UHFFFAOYSA-N";"184.323";"184.1827154";"N/A";"4.25";"4.2";"4.73";"0.42";"0.01";"0.1464"
377;377;"123-30-8";"DTXSID3024499";"4-Aminophenol";"4-Aminophenol";"C6H7NO";"NC1=CC=C(O)C=C1";"InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2";"PLIKAWJENQZMHA-UHFFFAOYSA-N";"109.128";"109.0527638";"2.46";"4.4";"2.92";"3.18";"0.57";"0";"0.1463"
378;378;"123-31-9";"DTXSID7020716";"Hydroquinone";"Benzene-1,4-diol";"C6H6O2";"OC1=CC=C(O)C=C1";"InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H";"QIGBRXMKCJKVMJ-UHFFFAOYSA-N";"110.112";"110.0367794";"2.56";"3.91";"3.47";"3.41";"0.52";"0";"0.2499"
379;379;"123-35-3";"DTXSID6025692";"Myrcene";"7-Methyl-3-methylideneocta-1,6-diene";"C10H16";"CC(C)=CCCC(=C)C=C";"InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3";"UAHWPYUMFXYFJY-UHFFFAOYSA-N";"136.238";"136.1252005";"N/A";"5.39";"4.09";"5.32";"0.79";"0";"0.195"
380;380;"123-42-2";"DTXSID6024917";"Diacetone alcohol";"4-Hydroxy-4-methylpentan-2-one";"C6H12O2";"CC(=O)CC(C)(C)O";"InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3";"SWXVUIWOUIDPGS-UHFFFAOYSA-N";"116.16";"116.0837296";"1.66";"2.18";"1.55";"1.76";"0.68";"0";"0.0536"
381;381;"123-51-3";"DTXSID3025469";"Isopentyl alcohol";"3-Methylbutan-1-ol";"C5H12O";"CC(C)CCO";"InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3";"PHTQWCKDNZKARW-UHFFFAOYSA-N";"88.15";"88.08881501";"1.83";"2.76";"1.96";"2.59";"0.79";"0";"0.0271"
382;382;"123-54-6";"DTXSID4021979";"2,4-Pentanedione";"Pentane-2,4-dione";"C5H8O2";"CC(=O)CC(C)=O";"InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3";"YRKCREAYFQTBPV-UHFFFAOYSA-N";"100.117";"100.0524295";"3.26";"3.32";"2.73";"2.85";"0.5";"0.3";"0.018"
383;383;"123-62-6";"DTXSID1027007";"Propanoic anhydride";"Propanoic anhydride";"C6H10O3";"CCC(=O)OC(=O)CC";"InChI=1S/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H3";"WYVAMUWZEOHJOQ-UHFFFAOYSA-N";"130.143";"130.0629942";"1.74";"N/A";"N/A";"N/A";"0.73";"0.06";"0.0204"
384;384;"123-76-2";"DTXSID8021648";"4-Oxopentanoic acid";"4-Oxopentanoic acid";"C5H8O3";"CC(=O)CCC(O)=O";"InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)";"JOOXCMJARBKPKM-UHFFFAOYSA-N";"116.116";"116.0473441";"1.8";"2.64";"2.02";"2.32";"0.62";"0.09";"0.042"
385;385;"123-77-3";"DTXSID0024553";"Azodicarbonamide";"Diazene-1,2-dicarboxamide";"C2H4N4O2";"NC(=O)N=NC(N)=O";"InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)";"XOZUGNYVDXMRKW-UHFFFAOYSA-N";"116.08";"116.0334254";"N/A";"3.05";"N/A";"N/A";"0.63";"1";"0.1092"
386;386;"123-94-4";"DTXSID7029160";"Glycerol 1-monostearate";"2,3-Dihydroxypropyl octadecanoate";"C21H42O4";"CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO";"InChI=1/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3";"VBICKXHEKHSIBG-UHFFFAOYSA-N";"358.563";"358.3083098";"N/A";"4.74";"5.67";"5.34";"0.35";"0.12";"0.0311"
387;387;"123-96-6";"DTXSID0027014";"2-Octanol";"Octan-2-ol";"C8H18O";"CCCCCCC(C)O";"InChI=1/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3";"SJWFXCIHNDVPSH-UHFFFAOYSA-N";"130.231";"130.1357652";"N/A";"3.33";"3";"3.76";"0.84";"0.02";"0.0564"
388;388;"123-99-9";"DTXSID8021640";"Nonanedioic acid";"Nonanedioic acid";"C9H16O4";"OC(=O)CCCCCCCC(O)=O";"InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)";"BDJRBEYXGGNYIS-UHFFFAOYSA-N";"188.223";"188.104859";"N/A";"3.01";"2.95";"4.08";"0.64";"0.18";"0.1166"
389;389;"124-02-7";"DTXSID1024918";"Diallylamine";"N-(Prop-2-en-1-yl)prop-2-en-1-amine";"C6H11N";"C=CCNCC=C";"InChI=1S/C6H11N/c1-3-5-7-6-4-2/h3-4,7H,1-2,5-6H2";"DYUWTXWIYMHBQS-UHFFFAOYSA-N";"97.161";"97.08914936";"2.23";"3.68";"2.65";"3.79";"0.63";"0";"0.0276"
390;390;"124-04-9";"DTXSID7021605";"Hexanedioic acid";"Hexanedioic acid";"C6H10O4";"OC(=O)CCCCC(O)=O";"InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)";"WNLRTRBMVRJNCN-UHFFFAOYSA-N";"146.142";"146.0579088";"N/A";"2.94";"2.39";"3.18";"0.39";"0";"0.0453"
391;391;"124-07-2";"DTXSID3021645";"Octanoic acid";"Octanoic acid";"C8H16O2";"CCCCCCCC(O)=O";"InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)";"WWZKQHOCKIZLMA-UHFFFAOYSA-N";"144.214";"144.1150298";"1.16";"3.1";"3.08";"4";"0.8";"0";"0.2182"
392;392;"124-09-4";"DTXSID5024922";"1,6-Hexanediamine";"Hexane-1,6-diamine";"C6H16N2";"NCCCCCCN";"InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2";"NAQMVNRVTILPCV-UHFFFAOYSA-N";"116.208";"116.1313485";"2.19";"3.87";"2.45";"2.72";"0.44";"0";"0.0718"
393;393;"124-10-7";"DTXSID5027019";"Methyl tetradecanoate";"Methyl tetradecanoate";"C15H30O2";"CCCCCCCCCCCCCC(=O)OC";"InChI=1S/C15H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h3-14H2,1-2H3";"ZAZKJZBWRNNLDS-UHFFFAOYSA-N";"242.403";"242.2245802";"N/A";"5.09";"5.12";"5.69";"0.29";"0.06";"0.0359"
394;394;"124-13-0";"DTXSID3021643";"Octanal";"Octanal";"C8H16O";"CCCCCCCC=O";"InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3";"NUJGJRNETVAIRJ-UHFFFAOYSA-N";"128.215";"128.1201151";"N/A";"3.4";"3.48";"4.49";"0.69";"0.09";"0.2018"
395;395;"124-17-4";"DTXSID9027021";"2-(2-Butoxyethoxy)ethyl acetate";"2-(2-Butoxyethoxy)ethyl acetate";"C10H20O4";"CCCCOCCOCCOC(C)=O";"InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3";"VXQBJTKSVGFQOL-UHFFFAOYSA-N";"204.266";"204.1361591";"1.5";"3.06";"3.03";"3.17";"0.17";"0.41";"0.149"
396;396;"1241-94-7";"DTXSID1025300";"2-Ethylhexyl diphenyl phosphate";"2-Ethylhexyl diphenyl phosphate";"C20H27O4P";"CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1";"InChI=1/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3";"CGSLYBDCEGBZCG-UHFFFAOYSA-N";"362.406";"362.1646963";"N/A";"6.38";"4.94";"6.57";"0.61";"-0.01";"0.2065"
397;397;"124-19-6";"DTXSID9021639";"Nonanal";"Nonanal";"C9H18O";"CCCCCCCCC=O";"InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3";"GYHFUZHODSMOHU-UHFFFAOYSA-N";"142.242";"142.1357652";"N/A";"3.84";"3.81";"4.62";"0.63";"0";"0.1439"
398;398;"12427-38-2";"DTXSID9020794";"Maneb";"Manganese(2+) ethane-1,2-diyldicarbamodithioate";"C4H6MnN2S4";"SC(=S)NCCNC(S)=S";"InChI=1S/C4H8N2S4.Mn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2";"YKSNLCVSTHTHJA-UHFFFAOYSA-L";"265.28";"264.879427";"N/A";"N/A";"N/A";"N/A";"N/A";"0.58";"0.2638"
399;399;"124-40-3";"DTXSID5024057";"Dimethylamine";"N-Methylmethanamine";"C2H7N";"CNC";"InChI=1S/C2H7N/c1-3-2/h3H,1-2H3";"ROSDSFDQCJNGOL-UHFFFAOYSA-N";"45.085";"45.05784923";"N/A";"2.96";"1.1";"1.84";"0.73";"0";"0.0453"
400;400;"124-63-0";"DTXSID1021615";"Methanesulfonyl chloride";"Methanesulfonyl chloride";"CH3ClO2S";"CS(Cl)(=O)=O";"InChI=1S/CH3ClO2S/c1-5(2,3)4/h1H3";"QARBMVPHQWIHKH-UHFFFAOYSA-N";"114.54";"113.9542282";"3.36";"2.4";"1.09";"3.04";"0.72";"0.44";"0.0778"
401;401;"124-68-5";"DTXSID8027032";"2-Amino-2-methylpropan-1-ol";"2-Amino-2-methylpropan-1-ol";"C4H11NO";"CC(C)(N)CO";"InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3";"CBTVGIZVANVGBH-UHFFFAOYSA-N";"89.138";"89.08406398";"1.49";"2.81";"1.07";"1.76";"0.72";"-0.01";"0.0163"
402;402;"125-12-2";"DTXSID7042061";"Isobornyl acetate";"(1S,2S,4S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl acetate";"C12H20O2";"[H]C12CCC(C)(C(C1)OC(C)=O)C2(C)C";"InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/s2";"KGEKLUUHTZCSIP-JBLDHEPKSA-N";"196.29";"196.1463299";"1.34";"4.95";"3.68";"3.69";"0.72";"0.03";"0.0852"
403;403;"126-06-7";"DTXSID7029162";"3-Bromo-1-chloro-5,5-dimethylhydantoin";"3-Bromo-1-chloro-5,5-dimethylimidazolidine-2,4-dione";"C5H6BrClN2O2";"CC1(C)N(Cl)C(=O)N(Br)C1=O";"InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(6)4(11)9(5)7/h1-2H3";"PQRDTUFVDILINV-UHFFFAOYSA-N";"241.47";"239.930118";"2.7";"N/A";"N/A";"1.96";"0.94";"0.03";"0.1103"
404;404;"126-11-4";"DTXSID8027034";"2-(Hydroxymethyl)-2-nitro-1,3-propanediol";"2-(Hydroxymethyl)-2-nitropropane-1,3-diol";"C4H9NO5";"OCC(CO)(CO)N(=O)=O";"InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2";"OLQJQHSAWMFDJE-UHFFFAOYSA-N";"151.118";"151.0480724";"1.9";"N/A";"N/A";"2.73";"0.56";"0.1";"0.2447"
405;405;"126-30-7";"DTXSID8027036";"2,2-Dimethylpropane-1,3-diol";"2,2-Dimethylpropane-1,3-diol";"C5H12O2";"CC(C)(CO)CO";"InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3";"SLCVBVWXLSEKPL-UHFFFAOYSA-N";"104.149";"104.0837296";"N/A";"2.02";"1.38";"1.73";"0.81";"0";"0.1369"
406;406;"126-33-0";"DTXSID3027037";"Sulfolane";"1lambda~6~-Thiolane-1,1-dione";"C4H8O2S";"O=S1(=O)CCCC1";"InChI=1S/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2";"HXJUTPCZVOIRIF-UHFFFAOYSA-N";"120.17";"120.0245007";"1.79";"2.47";"1.59";"3.07";"0.73";"0";"0.0189"
407;407;"126-58-9";"DTXSID3027039";"Dipentaerythritol";"2,2'-[Oxybis(methylene)]bis[2-(hydroxymethyl)propane-1,3-diol]";"C10H22O7";"OCC(CO)(CO)COCC(CO)(CO)CO";"InChI=1S/C10H22O7/c11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16/h11-16H,1-8H2";"TXBCBTDQIULDIA-UHFFFAOYSA-N";"254.279";"254.136553";"N/A";"2.05";"1.39";"0.17";"0.56";"-0.18";"0.0998"
408;408;"126-71-6";"DTXSID8040698";"Triisobutyl phosphate";"Tris(2-methylpropyl) phosphate";"C12H27O4P";"CC(C)COP(=O)(OCC(C)C)OCC(C)C";"InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3";"HRKAMJBPFPHCSD-UHFFFAOYSA-N";"266.318";"266.1646963";"N/A";"6.93";"2.9";"4.38";"0.42";"0.32";"0.2038"
409;409;"126-73-8";"DTXSID3021986";"Tributyl phosphate";"Tributyl phosphate";"C12H27O4P";"CCCCOP(=O)(OCCCC)OCCCC";"InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3";"STCOOQWBFONSKY-UHFFFAOYSA-N";"266.318";"266.1646963";"1.95";"4.86";"3.13";"4.51";"0.35";"0";"0.1778"
410;410;"126-83-0";"DTXSID4044793";"Sodium 3-chloro-2-hydroxypropane-1-sulfonate";"Sodium 3-chloro-2-hydroxypropane-1-sulfonate";"C3H6ClNaO4S";"OC(CCl)CS(O)(=O)=O";"InChI=1/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1";"TZLNJNUWVOGZJU-UHFFFAOYSA-M";"196.58";"195.9573018";"N/A";"N/A";"N/A";"2.71";"0.42";"0.34";"0.1613"
411;411;"126-86-3";"DTXSID7027041";"2,4,7,9-Tetramethyl-5-decyne-4,7-diol";"2,4,7,9-Tetramethyldec-5-yne-4,7-diol";"C14H26O2";"CC(C)CC(C)(O)C#CC(C)(O)CC(C)C";"InChI=1/C14H26O2/c1-11(2)9-13(5,15)7-8-14(6,16)10-12(3)4/h11-12,15-16H,9-10H2,1-6H3";"LXOFYPKXCSULTL-UHFFFAOYSA-N";"226.36";"226.1932801";"N/A";"4.81";"3.95";"3.98";"0.42";"0.19";"0.1858"
412;412;"126-92-1";"DTXSID1026033";"Sodium ethasulfate";"Sodium 2-ethylhexyl sulfate";"C8H17NaO4S";"CCCCC(CC)COS(O)(=O)=O";"InChI=1/C8H18O4S.Na/c1-3-5-6-8(4-2)7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1";"DGSDBJMBHCQYGN-UHFFFAOYSA-M";"232.27";"232.0745245";"1.71";"N/A";"N/A";"4.02";"0.97";"0.8";"0.146"
413;413;"126-98-7";"DTXSID1024176";"Methacrylonitrile";"2-Methylprop-2-enenitrile";"C4H5N";"CC(=C)C#N";"InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3";"GYCMBHHDWRMZGG-UHFFFAOYSA-N";"67.091";"67.04219917";"2.75";"4.37";"1.35";"3.24";"0.82";"0";"0.058"
414;414;"127-09-3";"DTXSID2027044";"Sodium acetate";"Sodium acetate";"C2H3NaO2";"CC(O)=O";"InChI=1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1";"VMHLLURERBWHNL-UHFFFAOYSA-M";"82.034";"82.00307362";"1.26";"1.76";"1.23";"2.86";"0.71";"0";"0.0451"
415;415;"127-19-5";"DTXSID5020499";"N,N-Dimethylacetamide";"N,N-Dimethylacetamide";"C4H9NO";"CN(C)C(C)=O";"InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3";"FXHOOIRPVKKKFG-UHFFFAOYSA-N";"87.122";"87.06841391";"1.31";"2.89";"1.05";"1.87";"0.82";"0";"0.0846"
416;416;"127-47-9";"DTXSID6021240";"Retinol acetate";"O~15~-Acetylretinol";"C22H32O2";"CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C";"InChI=1S/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7+,13-12+,17-9+,18-14+";"QGNJRVVDBSJHIZ-QHLGVNSISA-N";"328.496";"328.2402303";"N/A";"6.52";"N/A";"6.48";"0.79";"0";"0.2294"
417;417;"127-51-5";"DTXSID7027047";"alpha-Isomethylionone";"(3E)-3-Methyl-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one";"C14H22O";"CC(=O)C(C)=CC1C(C)=CCCC1(C)C";"InChI=1/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3";"JRJBVWJSTHECJK-UHFFFAOYSA-N";"206.329";"206.1670653";"N/A";"5.39";"4.99";"4.86";"0.66";"0.04";"0.195"
418;418;"127-65-1";"DTXSID6040321";"Chloramine-T";"Sodium chloro(4-methylbenzene-1-sulfonyl)azanide";"C7H7ClNNaO2S";"CC1=CC=C(C=C1)S(=O)(=O)NCl";"InChI=1S/C7H7ClNO2S.Na/c1-6-2-4-7(5-3-6)12(10,11)9-8;/h2-5H,1H3;/q-1;+1";"VDQQXEISLMTGAB-UHFFFAOYSA-N";"227.64";"226.9783716";"N/A";"N/A";"N/A";"N/A";"0.58";"N/A";"-"
419;419;"127-68-4";"DTXSID2027048";"Sodium 3-nitrobenzenesulfonate";"Sodium 3-nitrobenzene-1-sulfonate";"C6H4NNaO5S";"OS(=O)(=O)C1=CC=CC(=C1)N(=O)=O";"InChI=1S/C6H5NO5S.Na/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1";"LJRGBERXYNQPJI-UHFFFAOYSA-M";"225.15";"224.9707877";"N/A";"N/A";"N/A";"3.85";"0.57";"0";"0.0486"
420;420;"127-91-3";"DTXSID7027049";"beta-Pinene";"6,6-Dimethyl-2-methylidenebicyclo[3.1.1]heptane";"C10H16";"CC1(C)C2CC1C(=C)CC2";"InChI=1/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3";"WTARULDDTDQWMU-UHFFFAOYSA-N";"136.238";"136.1252005";"1.46";"4.38";"3.74";"5.43";"0.79";"0";"0.0344"
421;421;"128-04-1";"DTXSID6027050";"Sodium dimethyldithiocarbamate";"Sodium dimethylcarbamodithioate";"C3H6NNaS2";"CN(C)C(S)=S";"InChI=1S/C3H7NS2.Na/c1-4(2)3(5)6;/h1-2H3,(H,5,6);/q;+1/p-1";"VMSRVIHUFHQIAL-UHFFFAOYSA-M";"143.2";"142.9839358";"N/A";"N/A";"N/A";"N/A";"0.75";"0.19";"0.2311"
422;422;"128-39-2";"DTXSID6027052";"2,6-Di-tert-butylphenol";"2,6-Di-tert-butylphenol";"C14H22O";"CC(C)(C)C1=CC=CC(=C1O)C(C)(C)C";"InChI=1S/C14H22O/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6/h7-9,15H,1-6H3";"DKCPKDPYUFEZCP-UHFFFAOYSA-N";"206.329";"206.1670653";"N/A";"5.63";"4.48";"5.02";"0.68";"0";"0.1302"
423;423;"1300-72-7";"DTXSID3026302";"Sodium xylenesulfonate";"-";"-";"Cc1ccc(cc1C)S(=O)(=O)(=O)";"-";"-";"-";"-";;;;;;;"0.0743"
424;424;"13048-33-4";"DTXSID9025401";"1,6-Hexanediol diacrylate";"Hexane-1,6-diyl diprop-2-enoate";"C12H18O4";"C=CC(=O)OCCCCCCOC(=O)C=C";"InChI=1S/C12H18O4/c1-3-11(13)15-9-7-5-6-8-10-16-12(14)4-2/h3-4H,1-2,5-10H2";"FIHBHSQYSYVZQE-UHFFFAOYSA-N";"226.272";"226.1205091";"1.66";"N/A";"4.74";"6.9";"0.5";"0";"0.2442"
425;425;"131-09-9";"DTXSID7049213";"2-Chloroanthraquinone";"2-Chloroanthracene-9,10-dione";"C14H7ClO2";"ClC1=CC2=C(C=C1)C(=O)C1=C(C=CC=C1)C2=O";"InChI=1S/C14H7ClO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H";"FPKCTSIVDAWGFA-UHFFFAOYSA-N";"242.66";"242.0134572";"N/A";"5.25";"4.28";"5.51";"0.64";"0.8";"0.0334"
426;426;"131-11-3";"DTXSID3022455";"Dimethyl phthalate";"Dimethyl benzene-1,2-dicarboxylate";"C10H10O4";"COC(=O)C1=C(C=CC=C1)C(=O)OC";"InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3";"NIQCNGHVCWTJSM-UHFFFAOYSA-N";"194.186";"194.0579088";"1.46";"3.77";"2.56";"3.21";"0.57";"0";"0.2222"
427;427;"131-17-9";"DTXSID7020392";"Diallyl phthalate";"Diprop-2-en-1-yl benzene-1,2-dicarboxylate";"C14H14O4";"C=CCOC(=O)C1=C(C=CC=C1)C(=O)OCC=C";"InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2";"QUDWYFHPNIMBFC-UHFFFAOYSA-N";"246.262";"246.0892089";"2.57";"4.34";"4.23";"5.29";"0.74";"0";"0.2821"
428;428;"1319-77-3";"DTXSID3024364";"Cresol";"-";"-";"CC1=CC=C(C=C1)O";"-";"-";"-";"-";"2.72";"3.71";"2.84";"3.67";"0.21";"0";"0.0866"
429;429;"1321-74-0";"DTXSID2025216";"Divinylbenzene";"-";"-";"C=CC1=CC=CC=C1C=C";"-";"-";"-";"-";"N/A";"4.26";"3.62";"5.49";"0.64";"N/A";"0.1848"
430;430;"132739-31-2";"DTXSID9042338";"Di(propylene glycol) tert-butyl ether";"-";"-";"CC(COC(C)(C)C)OCCCO";"-";"-";"-";"-";"N/A";"2.86";"2.39";"2.67";"0.47";"-0.03";"0.0345"
431;431;"132-98-9";"DTXSID7021102";"Penicillin VK";"Potassium (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxyacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate";"C16H17KN2O5S";"CC1(C)SC2C(NC(=O)COC3=CC=CC=C3)C(=O)N2C1C(O)=O";"InChI=1S/C16H18N2O5S.K/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1";"HCTVWSOKIJULET-LQDWTQKMSA-M";"388.48";"388.0495243";"N/A";"3.8";"N/A";"5.49";"0";"0.02";"0.0464"
432;432;"1330-61-6";"DTXSID7027386";"Isodecyl acrylate";"-";"-";"CC(C)CCCCCCCOC(=O)C=C";"-";"-";"-";"-";"1.29";"N/A";"4.92";"6.44";"0.45";"0.06";"0.1291"
433;433;"1330-78-5";"DTXSID4021391";"Tris(methylphenyl) phosphate";"-";"-";"CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C";"-";"-";"-";"-";"N/A";"7.07";"4.83";"6.17";"0.5";"0.06";"0.1964"
434;434;"1330-86-5";"DTXSID7027388";"Diisooctyl adipate";"-";"-";"CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C";"-";"-";"-";"-";"N/A";"5.65";"5.93";"5.92";"0.38";"0.17";"0.1772"
435;435;"1333-39-7";"DTXSID1027390";"Phenolsulfonic acid";"-";"-";"C1=CC=C(C(=C1)O)S(=O)(=O)O";"-";"-";"-";"-";"1.96";"N/A";"N/A";"3.48";"0.46";"0.28";"0.1947"
436;436;"1335-46-2";"DTXSID0029214";"Methylionone";"-";"-";"CCC(=O)C=CC1C(=CCCC1(C)C)C";"-";"-";"-";"-";"N/A";"5.34";"5.09";"5.14";"0.63";"0";"0.1228"
437;437;"1338-24-5";"DTXSID1027394";"Naphthenic acids";"-";"-";"CCC1CCC(C1)CCC(=O)O";"-";"-";"-";"-";"N/A";"3.75";"3.42";"4.23";"0.85";"0.04";"0.134"
438;438;"1338-39-2";"DTXSID6027395";"Sorbitan monododecanoate";"-";"-";"CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O";"-";"-";"-";"-";"1.01";"4.13";"4.38";"4.42";"0.46";"0.15";"0.1259"
439;439;"1338-43-8";"DTXSID6027397";"Sorbitan, mono-(9Z)-9-octadecenoate";"1,4-Anhydro-6-O-[(9Z)-octadec-9-enoyl]-D-glucitol";"C24H44O6";"CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O";"InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3/b10-9-/t20-,21+,23+,24+/m0/s1";"NWGKJDSIEKMTRX-AAZCQSIUSA-N";"428.61";"428.3137891";"N/A";"4.6";"5.74";"5.26";"0.34";"0.34";"0.2501"
440;440;"134-20-3";"DTXSID6025567";"Methyl 2-aminobenzoate";"Methyl 2-aminobenzoate";"C8H9NO2";"COC(=O)C1=C(N)C=CC=C1";"InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3";"VAMXMNNIEUEQDV-UHFFFAOYSA-N";"151.165";"151.0633285";"1.72";"4.17";"3.09";"3.26";"0.54";"0";"0.0976"
441;441;"134-32-7";"DTXSID7020920";"1-Naphthylamine";"Naphthalen-1-amine";"C10H9N";"NC1=CC=CC2=C1C=CC=C2";"InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2";"RUFPHBVGCFYCNW-UHFFFAOYSA-N";"143.189";"143.0734993";"N/A";"4.74";"3.6";"4.04";"0.48";"1";"0.2615"
442;442;"13463-40-6";"DTXSID3027746";"Pentacarbonyl iron";"Carbon monooxide--iron (5/1)";"C5FeO5";"[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]";"InChI=1S/5CO.Fe/c5*1-2;";"FYOFOKCECDGJBF-UHFFFAOYSA-N";"195.895";"195.909509";;;;;;;"-"
443;443;"13472-08-7";"DTXSID8027747";"2,2'-Azobis(2-methylbutanenitrile)";"2,2'-[(E)-Diazenediyl]bis(2-methylbutanenitrile)";"C10H16N4";"CCC(C)(N=NC(C)(CC)C#N)C#N";"InChI=1/C10H16N4/c1-5-9(3,7-11)13-14-10(4,6-2)8-12/h5-6H2,1-4H3/b14-13+";"AVTLBBWTUPQRAY-BUHFOSPRSA-N";"192.266";"192.1374965";"2.29";"5.61";"N/A";"N/A";"0.61";"0.03";"0.1797"
444;444;"13547-70-1";"DTXSID8027749";"1-Chloropinacolone";"1-Chloro-3,3-dimethylbutan-2-one";"C6H11ClO";"CC(C)(C)C(=O)CCl";"InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3";"ULSAJQMHTGKPIY-UHFFFAOYSA-N";"134.6";"134.0498427";"2.39";"3.17";"4.27";"2.88";"0.77";"0.21";"0.1797"
445;445;"135-57-9";"DTXSID7041629";"2,2'-Dibenzoylaminodiphenyl disulfide";"N,N'-[Disulfanediyldi(2,1-phenylene)]dibenzamide";"C26H20N2O2S2";"O=C(NC1=CC=CC=C1SSC1=C(NC(=O)C2=CC=CC=C2)C=CC=C1)C1=CC=CC=C1";"InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)";"ZHMIOPLMFZVSHY-UHFFFAOYSA-N";"456.58";"456.0966202";"N/A";"5.93";"N/A";"8.11";"0.73";"0.37";"0.2799"
446;446;"135-98-8";"DTXSID2022333";"sec-Butylbenzene";"(Butan-2-yl)benzene";"C10H14";"CCC(C)C1=CC=CC=C1";"InChI=1/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3";"ZJMWRROPUADPEA-UHFFFAOYSA-N";"134.222";"134.1095505";"1.84";"4.56";"3.71";"4.21";"0.66";"N/A";"0.1428"
447;447;"136-23-2";"DTXSID0021462";"Zinc dibutyldithiocarbamate";"Zinc bis(dibutylcarbamodithioate)";"C18H36N2S4Zn";"[Zn++].CCCCN(CCCC)C([S-])=S.CCCCN(CCCC)C([S-])=S";"InChI=1S/2C9H19NS2.Zn/c2*1-3-5-7-10(9(11)12)8-6-4-2;/h2*3-8H2,1-2H3,(H,11,12);/q;;+2/p-2";"BOXSVZNGTQTENJ-UHFFFAOYSA-L";"474.12";"472.105276";;;;;;;"0.1792"
448;448;"136-30-1";"DTXSID6044800";"Sodium dibutylcarbamodithioate";"Sodium dibutylcarbamodithioate";"C9H18NNaS2";"CCCCN(CCCC)C(S)=S";"InChI=1S/C9H19NS2.Na/c1-3-5-7-10(9(11)12)8-6-4-2;/h3-8H2,1-2H3,(H,11,12);/q;+1/p-1";"HUMLQUKVJARKRN-UHFFFAOYSA-M";"227.36";"227.0778362";"N/A";"N/A";"N/A";"N/A";"0.72";"0.51";"0.2004"
449;449;"136-51-6";"DTXSID5027063";"Calcium 2-ethylhexanoate";"Calcium bis(2-ethylhexanoate)";"C16H30CaO4";"[Ca++].CCCCC(CC)C([O-])=O.CCCCC(CC)C([O-])=O";"InChI=1/2C8H16O2.Ca/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2";"LTPCXXMGKDQPAO-UHFFFAOYSA-L";"326.49";"326.1770003";;;;;;;"0.0339"
450;450;"13674-84-5";"DTXSID5026259";"Tris(2-chloroisopropyl)phosphate";"Tris(1-chloropropan-2-yl) phosphate";"C9H18Cl3O4P";"CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl";"InChI=1/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3";"KVMPUXDNESXNOH-UHFFFAOYSA-N";"327.56";"326.0008292";"2.34";"7.52";"3.34";"4.66";"0.59";"0.97";"0.0518"
451;451;"13674-87-8";"DTXSID9026261";"Tris(1,3-dichloro-2-propyl) phosphate";"Tris(1,3-dichloropropan-2-yl) phosphate";"C9H15Cl6O4P";"ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl";"InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2";"ASLWPAWFJZFCKF-UHFFFAOYSA-N";"430.89";"427.8839122";"2.37";"7.73";"N/A";"5.89";"0.55";"1";"0.3113"
452;452;"13684-63-4";"DTXSID1024255";"Phenmedipham";"-";"C16H16N2O4";"COC(=O)NC1=CC(OC(=O)NC2=CC=CC(C)=C2)=CC=C1";"InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)";"IDOWTHOLJBTAFI-UHFFFAOYSA-N";"300.314";"300.111007";"1.88";"4.65";"N/A";"5.54";"0.74";"1";"0.2467"
453;453;"137-07-5";"DTXSID6051693";"2-Aminobenzenethiol";"2-Aminobenzene-1-thiol";"C6H7NS";"NC1=CC=CC=C1S";"InChI=1S/C6H7NS/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2";"VRVRGVPWCUEOGV-UHFFFAOYSA-N";"125.19";"125.0299204";"N/A";"N/A";"3.88";"N/A";"0.71";"1";"-"
454;454;"137-08-6";"DTXSID8040438";"Calcium pantothenate";"Calcium bis(3-{[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino}propanoate)";"C18H32CaN2O10";"[Ca++].CC(C)(CO)[C@](O)C(=O)NCCC([O-])=O.CC(C)(CO)[C@](O)C(=O)NCCC([O-])=O";"InChI=1S/2C9H17NO5.Ca/c2*1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h2*7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;;+2/p-2/t2*7-;/m00./s1";"FAPWYRCQGJNNSJ-UBKPKTQASA-L";"476.536";"476.1682861";;;;;;;"0.1259"
455;455;"137-16-6";"DTXSID0027066";"Sodium [dodecanoyl(methyl)amino]acetate";"Sodium [dodecanoyl(methyl)amino]acetate";"C15H28NNaO3";"CCCCCCCCCCCC(=O)N(C)CC(O)=O";"InChI=1S/C15H29NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19;/h3-13H2,1-2H3,(H,18,19);/q;+1/p-1";"KSAVQLQVUXSOCR-UHFFFAOYSA-M";"293.383";"293.1966881";"N/A";"4.26";"4.31";"4.57";"0.62";"0.01";"0.0795"
456;456;"137-26-8";"DTXSID5021332";"Thiram";"-";"C6H12N2S4";"CN(C)C(=S)SSC(=S)N(C)C";"InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3";"KUAZQDVKQLNFPE-UHFFFAOYSA-N";"240.42";"239.9883331";"2.63";"6.06";"N/A";"7.04";"0.77";"1";"0.3517"
457;457;"137-30-4";"DTXSID0021464";"Ziram";"Zinc bis(dimethylcarbamodithioate)";"C6H12N2S4Zn";"[Zn++].CN(C)C([S-])=S.CN(C)C([S-])=S";"InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2";"DUBNHZYBDBBJHD-UHFFFAOYSA-L";"305.8";"303.917475";;;;;;;"0.2185"
458;458;"137-32-6";"DTXSID5027069";"2-Methyl-1-butanol";"2-Methylbutan-1-ol";"C5H12O";"CCC(C)CO";"InChI=1/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3";"QPRQEDXDYOZYLA-UHFFFAOYSA-N";"88.15";"88.08881501";"N/A";"2.84";"2.05";"2.59";"0.8";"0.11";"0.0635"
459;459;"137-40-6";"DTXSID7021996";"Sodium propionate";"Sodium propanoate";"C3H5NaO2";"CCC(O)=O";"InChI=1S/C3H6O2.Na/c1-2-3(4)5;/h2H2,1H3,(H,4,5);/q;+1/p-1";"JXKPEJDQGNYQSM-UHFFFAOYSA-M";"96.061";"96.01872368";"1.46";"3.17";"2.49";"2.56";"0.77";"0";"0.1405"
460;460;"137-42-8";"DTXSID2029167";"Metam-sodium";"Sodium methylcarbamodithioate";"C2H4NNaS2";"CNC(S)=S";"InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1";"AFCCDDWKHLHPDF-UHFFFAOYSA-M";"129.17";"128.9682858";"N/A";"N/A";"N/A";"N/A";"0.71";"0.22";"0.1212"
461;461;"13826-35-2";"DTXSID7027756";"3-Phenoxybenzenemethanol";"(3-Phenoxyphenyl)methanol";"C13H12O2";"OCC1=CC=CC(OC2=CC=CC=C2)=C1";"InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2";"KGANAERDZBAECK-UHFFFAOYSA-N";"200.237";"200.0837296";"2.13";"4.61";"4.02";"4.4";"0.59";"0.59";"0.1819"
462;462;"138-86-3";"DTXSID2029612";"Limonene";"1-Methyl-4-(prop-1-en-2-yl)cyclohex-1-ene";"C10H16";"CC(=C)C1CCC(C)=CC1";"InChI=1/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3";"XMGQYMWWDOXHJM-UHFFFAOYSA-N";"136.238";"136.1252005";"1.41";"5.37";"3.88";"2.15";"0.75";"0";"0.0924"
463;463;"13893-53-3";"DTXSID2027759";"2-Amino-2,3-dimethylbutanenitrile";"2-Amino-2,3-dimethylbutanenitrile";"C6H12N2";"CC(C)C(C)(N)C#N";"InChI=1/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3";"CAOHBROWLMCZRP-UHFFFAOYSA-N";"112.176";"112.1000484";"N/A";"3.74";"2.15";"2.86";"0.9";"-0.01";"0.1135"
464;464;"139-07-1";"DTXSID2040787";"Benzyldimethyldodecylammonium chloride";"N-Benzyl-N,N-dimethyldodecan-1-aminium chloride";"C21H38ClN";"CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1";"InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1";"JBIROUFYLSSYDX-UHFFFAOYSA-M";"339.99";"339.2692779";"N/A";"N/A";"N/A";"N/A";"0.39";"0.27";"0.2642"
465;465;"13952-84-6";"DTXSID4022284";"2-Butanamine";"Butan-2-amine";"C4H11N";"CCC(C)N";"InChI=1/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3";"BHRZNVHARXXAHW-UHFFFAOYSA-N";"73.139";"73.08914936";"2.68";"3.21";"2.33";"2.42";"0.54";"0.04";"0.0935"
466;466;"13967-50-5";"DTXSID8044549";"Potassium dicyanoaurate";"Potassium bis(cyanido-kappaC)aurate(1-)";"C2AuKN2";"N#C[Au-]C#N";"InChI=1S/2CN.Au.K/c2*1-2;;/q;;-1;+1";"OQHPFUBKFKRHKZ-UHFFFAOYSA-N";"288.101";"287.936423";;;;;;;"0.1501"
467;467;"139-96-8";"DTXSID4027076";"Dodecyl sulfate triethanolamine";"Dodecyl hydrogen sulfate--2,2',2''-nitrilotri(ethan-1-ol) (1/1)";"C18H41NO7S";"CCCCCCCCCCCCOS(O)(=O)=O";"InChI=1S/C12H26O4S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;8-4-1-7(2-5-9)3-6-10/h2-12H2,1H3,(H,13,14,15);8-10H,1-6H2";"JZKFHQMONDVVNF-UHFFFAOYSA-N";"415.59";"415.2603738";"2.31";"N/A";"N/A";"5.79";"0.9";"0.42";"0.2469"
468;468;"140-01-2";"DTXSID9027077";"Diethylenetriaminepentaacetic acid pentasodium salt";"Pentasodium 2,2',2'',2''',2''''-(ethane-1,2-diylnitrilo)pentaacetate";"C14H18N3Na5O10";"OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O";"InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5";"LQPLDXQVILYOOL-UHFFFAOYSA-I";"503.258";"503.0480652";"N/A";"1.85";"N/A";"3.45";"0.35";"0.11";"-"
469;469;"140-07-8";"DTXSID2041917";"2,2',2'',2'''-(1,2-Ethanediyldinitrilo)tetrakisethanol";"2,2',2'',2'''-(Ethane-1,2-diyldinitrilo)tetra(ethan-1-ol)";"C10H24N2O4";"OCCN(CCO)CCN(CCO)CCO";"InChI=1S/C10H24N2O4/c13-7-3-11(4-8-14)1-2-12(5-9-15)6-10-16/h13-16H,1-10H2";"BYACHAOCSIPLCM-UHFFFAOYSA-N";"236.312";"236.1736073";"N/A";"1.07";"1.26";"1.27";"0.1";"0.24";"0.0303"
470;470;"140-08-9";"DTXSID0026258";"Tris(2-chloroethyl) phosphite";"Tris(2-chloroethyl) phosphite";"C6H12Cl3O3P";"ClCCOP(OCCCl)OCCCl";"InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2";"LUVCTYHBTXSAMX-UHFFFAOYSA-N";"269.48";"267.9589643";"3.43";"N/A";"N/A";"N/A";"0.44";"1";"0.0327"
471;471;"140-11-4";"DTXSID0020151";"Benzyl acetate";"Benzyl acetate";"C9H10O2";"CC(=O)OCC1=CC=CC=C1";"InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3";"QUKGYYKBILRGFE-UHFFFAOYSA-N";"150.177";"150.0680796";"1.78";"4.09";"2.85";"3.56";"0.64";"0";"0.0567"
472;472;"1401-55-4";"DTXSID2026076";"Tannic acid";"-";"-";"C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O";"-";"-";"-";"-";"-";"-";"-";"-";"-";"-";"0.32"
473;473;"140-29-4";"DTXSID2021492";"Benzyl cyanide";"Phenylacetonitrile";"C8H7N";"N#CCC1=CC=CC=C1";"InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2";"SUSQOBVLVYHIEX-UHFFFAOYSA-N";"117.151";"117.0578492";"2.64";"4.11";"2.64";"3.49";"0.35";"0";"0.0403"
474;474;"140-31-8";"DTXSID2021997";"1-(2-Aminoethyl)piperazine";"2-(Piperazin-1-yl)ethan-1-amine";"C6H15N3";"NCCN1CCNCC1";"InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2";"IMUDHTPIFIBORV-UHFFFAOYSA-N";"129.207";"129.1265975";"1.79";"3.17";"2.21";"1.77";"0.22";"0";"0.1098"
475;475;"140-67-0";"DTXSID0020575";"Estragole";"1-Methoxy-4-(prop-2-en-1-yl)benzene";"C10H12O";"COC1=CC=C(CC=C)C=C1";"InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3";"ZFMSMUAANRJZFM-UHFFFAOYSA-N";"148.205";"148.088815";"2.08";"4.49";"3.64";"4.52";"0.67";"0";"0.0258"
476;476;"140-95-4";"DTXSID6025141";"1,3-Dimethylolurea";"N,N'-Bis(hydroxymethyl)urea";"C3H8N2O3";"OCNC(=O)NCO";"InChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)";"QUBQYFYWUJJAAK-UHFFFAOYSA-N";"120.108";"120.0534921";"N/A";"1.89";"N/A";"1.09";"0.34";"1";"0.1263"
477;477;"141-05-9";"DTXSID8020464";"Diethyl maleate";"Diethyl (2Z)-but-2-enedioate";"C8H12O4";"CCOC(=O)C=CC(=O)OCC";"InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5-";"IEPRKVQEAMIZSS-WAYWQWQTSA-N";"172.18";"172.0735589";"1.73";"3.29";"2.86";"3.98";"0.8";"0.01";"0.1392"
478;478;"141-17-3";"DTXSID3027085";"Bis[2-(2-butoxyethoxy)ethyl] adipate";"Bis[2-(2-butoxyethoxy)ethyl] hexanedioate";"C22H42O8";"CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC";"InChI=1S/C22H42O8/c1-3-5-11-25-13-15-27-17-19-29-21(23)9-7-8-10-22(24)30-20-18-28-16-14-26-12-6-4-2/h3-20H2,1-2H3";"SCABKEBYDRTODC-UHFFFAOYSA-N";"434.57";"434.2879683";"1.86";"4.68";"N/A";"4.48";"0.3";"0.49";"0.055"
479;479;"141-23-1";"DTXSID8027086";"Methyl 12-hydroxyoctadecanoate";"Methyl 12-hydroxyoctadecanoate";"C19H38O3";"CCCCCCC(O)CCCCCCCCCCC(=O)OC";"InChI=1/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3";"RVWOWEQKPMPWMQ-UHFFFAOYSA-N";"314.51";"314.2820951";"N/A";"4.99";"5.43";"5.21";"0.48";"-0.01";"0.2169"
480;480;"141-24-2";"DTXSID2029169";"Methyl ricinoleate";"Methyl (9Z,12R)-12-hydroxyoctadec-9-enoate";"C19H36O3";"CCCCCCC(O)CC=CCCCCCCCC(=O)OC";"InChI=1S/C19H36O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h10,13,18,20H,3-9,11-12,14-17H2,1-2H3/b13-10-/t18-/m1/s1";"XKGDWZQXVZSXAO-ADYSOMBNSA-N";"312.494";"312.266445";"N/A";"5.08";"5.4";"5.57";"0.51";"0.04";"0.0631"
481;481;"141-32-2";"DTXSID6024676";"Butyl acrylate";"Butyl prop-2-enoate";"C7H12O2";"CCCCOC(=O)C=C";"InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3";"CQEYYJKEWSMYFG-UHFFFAOYSA-N";"128.171";"128.0837296";"2.15";"N/A";"3.52";"4.9";"0.83";"0";"0.1073"
482;482;"141-43-5";"DTXSID6022000";"Ethanolamine";"2-Aminoethan-1-ol";"C2H7NO";"NCCO";"InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2";"HZAXFHJVJLSVMW-UHFFFAOYSA-N";"61.084";"61.05276385";"1.55";"2";"1.11";"1.47";"0.48";"0";"0.1144"
483;483;"141-79-7";"DTXSID1029170";"4-Methylpent-3-en-2-one";"4-Methylpent-3-en-2-one";"C6H10O";"CC(C)=CC(C)=O";"InChI=1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3";"SHOJXDKTYKFBRD-UHFFFAOYSA-N";"98.145";"98.07316494";"1.94";"3.32";"2.36";"2.95";"0.6";"0.02";"0.1143"
484;484;"141-97-9";"DTXSID2027092";"Ethyl acetoacetate";"Ethyl 3-oxobutanoate";"C6H10O3";"CCOC(=O)CC(C)=O";"InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3";"XYIBRDXRRQCHLP-UHFFFAOYSA-N";"130.143";"130.0629942";"1.51";"2.87";"1.99";"2.81";"0.59";"0";"0.0186"
485;485;"142-16-5";"DTXSID2027094";"Bis(2-ethylhexyl) maleate";"Bis(2-ethylhexyl) (2Z)-but-2-enedioate";"C20H36O4";"CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC";"InChI=1/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-";"ROPXFXOUUANXRR-YPKPFQOOSA-N";"340.504";"340.2613596";"1.07";"4.98";"5.87";"6.57";"0.52";"0.16";"0.2239"
486;486;"142-30-3";"DTXSID2027096";"2,5-Dimethyl-3-hexyne-2,5-diol";"2,5-Dimethylhex-3-yne-2,5-diol";"C8H14O2";"CC(C)(O)C#CC(C)(C)O";"InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3";"IHJUECRFYCQBMW-UHFFFAOYSA-N";"142.198";"142.0993797";"N/A";"3.13";"1.42";"2.42";"0.81";"0.06";"0.0242"
487;487;"142-31-4";"DTXSID9036226";"Sodium octyl sulfate";"Sodium octyl sulfate";"C8H17NaO4S";"CCCCCCCCOS(O)(=O)=O";"InChI=1S/C8H18O4S.Na/c1-2-3-4-5-6-7-8-12-13(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1";"WFRKJMRGXGWHBM-UHFFFAOYSA-M";"232.27";"232.0745245";"N/A";"N/A";"N/A";"4.24";"1.07";"0.86";"0.188"
488;488;"142-72-3";"DTXSID7027097";"Magnesium acetate";"Magnesium diacetate";"C4H6MgO4";"[Mg++].CC([O-])=O.CC([O-])=O";"InChI=1S/2C2H4O2.Mg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2";"UEGPKNKPLBYCNK-UHFFFAOYSA-L";"142.393";"142.0116504";;;;;;;"0.0882"
489;489;"142-73-4";"DTXSID2027098";"Iminodiacetic acid";"2,2'-Azanediyldiacetic acid";"C4H7NO4";"OC(=O)CNCC(O)=O";"InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)";"NBZBKCUXIYYUSX-UHFFFAOYSA-N";"133.103";"133.0375077";"N/A";"2.52";"1.68";"2";"0.38";"0.05";"0.0213"
490;490;"142-77-8";"DTXSID7027099";"Butyl cis-9-octadecenoate";"Butyl (9Z)-octadec-9-enoate";"C22H42O2";"CCCCCCCCC=CCCCCCCCC(=O)OCCCC";"InChI=1S/C22H42O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21-6-4-2/h12-13H,3-11,14-21H2,1-2H3/b13-12-";"WIBFFTLQMKKBLZ-SEYXRHQNSA-N";"338.576";"338.3184806";"N/A";"5.73";"6.73";"6.19";"0.37";"0.14";"0.0923"
491;491;"142-87-0";"DTXSID4036229";"Sodium decyl sulfate";"Sodium decyl sulfate";"C10H21NaO4S";"CCCCCCCCCCOS(O)(=O)=O";"InChI=1S/C10H22O4S.Na/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13;/h2-10H2,1H3,(H,11,12,13);/q;+1/p-1";"XZTJQQLJJCXOLP-UHFFFAOYSA-M";"260.32";"260.1058246";"N/A";"N/A";"N/A";"4.89";"1.04";"0.81";"0.1579"
492;492;"142-90-5";"DTXSID4027103";"Dodecyl 2-methylacrylate";"Dodecyl 2-methylprop-2-enoate";"C16H30O2";"CCCCCCCCCCCCOC(=O)C(C)=C";"InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3";"GMSCBRSQMRDRCD-UHFFFAOYSA-N";"254.414";"254.2245802";"N/A";"N/A";"5.23";"6.23";"0.5";"0.04";"0.15"
493;493;"142-96-1";"DTXSID1022007";"Butyl ether";"1-Butoxybutane";"C8H18O";"CCCCOCCCC";"InChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3";"DURPTKYDGMDSBL-UHFFFAOYSA-N";"130.231";"130.1357652";"1.25";"3.7";"3.26";"3.61";"0.8";"0";"0.03"
494;494;"143-08-8";"DTXSID6022008";"1-Nonanol";"Nonan-1-ol";"C9H20O";"CCCCCCCCCO";"InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3";"ZWRUINPWMLAQRD-UHFFFAOYSA-N";"144.258";"144.1514153";"1.61";"3.2";"3.85";"4.41";"0.82";"0";"0.1002"
495;495;"143-22-6";"DTXSID7021520";"2-[2-(2-Butoxyethoxy)ethoxy]ethanol";"2-[2-(2-Butoxyethoxy)ethoxy]ethan-1-ol";"C10H22O4";"CCCCOCCOCCOCCO";"InChI=1S/C10H22O4/c1-2-3-5-12-7-9-14-10-8-13-6-4-11/h11H,2-10H2,1H3";"COBPKKZHLDDMTB-UHFFFAOYSA-N";"206.282";"206.1518092";"1.59";"2.43";"2.51";"2.23";"0.24";"0.26";"0.0539"
496;496;"143-23-7";"DTXSID4027109";"N-(6-Aminohexyl)hexane-1,6-diamine";"N~1~-(6-Aminohexyl)hexane-1,6-diamine";"C12H29N3";"NCCCCCCNCCCCCCN";"InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2";"MRNZSTMRDWRNNR-UHFFFAOYSA-N";"215.385";"215.2361479";"2.68";"4.34";"4.94";"4.32";"0.43";"0.11";"0.0564"
497;497;"14324-55-1";"DTXSID5021463";"Zinc diethyldithiocarbamate";"Zinc bis(diethylcarbamodithioate)";"C10H20N2S4Zn";"[Zn++].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S";"InChI=1S/2C5H11NS2.Zn/c2*1-3-6(4-2)5(7)8;/h2*3-4H2,1-2H3,(H,7,8);/q;;+2/p-2";"RKQOSDAEEGPRER-UHFFFAOYSA-L";"361.9";"359.980075";;;;;;;"0.1981"
498;498;"143-28-2";"DTXSID0022010";"cis-Oleyl alcohol";"(9Z)-Octadec-9-en-1-ol";"C18H36O";"CCCCCCCCC=CCCCCCCCCO";"InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-";"ALSTYHKOOCGGFT-KTKRTIGZSA-N";"268.485";"268.2766158";"N/A";"5.23";"6.11";"5.71";"0.58";"0.01";"0.0862"
499;499;"144-19-4";"DTXSID8027113";"2,2,4-Trimethyl-1,3-pentanediol";"2,2,4-Trimethylpentane-1,3-diol";"C8H18O2";"CC(C)C(O)C(C)(C)CO";"InChI=1/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3";"JCTXKRPTIMZBJT-UHFFFAOYSA-N";"146.23";"146.1306798";"1.86";"2.59";"1.98";"2.22";"0.61";"0.13";"0.0231"
500;500;"14433-76-2";"DTXSID1027764";"N,N-Dimethyldecanamide";"N,N-Dimethyldecanamide";"C12H25NO";"CCCCCCCCCC(=O)N(C)C";"InChI=1S/C12H25NO/c1-4-5-6-7-8-9-10-11-12(14)13(2)3/h4-11H2,1-3H3";"HNXNKTMIVROLTK-UHFFFAOYSA-N";"199.338";"199.1936144";"N/A";"4.44";"3.99";"4.8";"0.46";"0.23";"0.023"
501;501;"144-49-0";"DTXSID0041981";"Fluoroacetic acid";"Fluoroacetic acid";"C2H3FO2";"OC(=O)CF";"InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)";"QEWYKACRFQMRMB-UHFFFAOYSA-N";"78.042";"78.0117075";"4.22";"2.12";"N/A";"1.97";"0.57";"0.27";"0.156"
502;502;"1445-45-0";"DTXSID8027400";"1,1,1-Trimethoxyethane";"1,1,1-Trimethoxyethane";"C5H12O3";"COC(C)(OC)OC";"InChI=1S/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3";"HDPNBNXLBDFELL-UHFFFAOYSA-N";"120.148";"120.0786442";"N/A";"2.74";"1.5";"1.55";"0.82";"0.09";"0.0226"
503;503;"144-62-7";"DTXSID0025816";"Oxalic acid";"Oxalic acid";"C2H2O4";"OC(=O)C(O)=O";"InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)";"MUBZPKHOEPUJKR-UHFFFAOYSA-N";"90.034";"89.99530854";"1.08";"1.79";"2.34";"2.11";"0.56";"0";"0.1253"
504;504;"1459-93-4";"DTXSID8027402";"Dimethyl isophthalate";"Dimethyl benzene-1,3-dicarboxylate";"C10H10O4";"COC(=O)C1=CC(=CC=C1)C(=O)OC";"InChI=1S/C10H10O4/c1-13-9(11)7-4-3-5-8(6-7)10(12)14-2/h3-6H,1-2H3";"VNGOYPQMJFJDLV-UHFFFAOYSA-N";"194.186";"194.0579088";"N/A";"3.95";"3.37";"4.1";"0.73";"0.07";"0.0835"
505;505;"1461-22-9";"DTXSID3027403";"Tributyltin chloride";"Tributyl(chloro)stannane";"C12H27ClSn";"CCCC[Sn](Cl)(CCCC)CCCC";"InChI=1S/3C4H9.ClH.Sn/c3*1-3-4-2;;/h3*1,3-4H2,2H3;1H;/q;;;;+1/p-1";"GCTFWCDSFPMHHS-UHFFFAOYSA-M";"325.51";"326.082331";"N/A";"N/A";"N/A";"N/A";"0.23";"N/A";"0.4979"
506;506;"14643-87-9";"DTXSID1027768";"Zinc diacrylate";"Zinc diprop-2-enoate";"C6H6O4Zn";"[Zn++].[O-]C(=O)C=C.[O-]C(=O)C=C";"InChI=1S/2C3H4O2.Zn/c2*1-2-3(4)5;/h2*2H,1H2,(H,4,5);/q;;+2/p-2";"XKMZOFXGLBYJLS-UHFFFAOYSA-L";"207.49";"205.955751";;;;;;;"0.0699"
507;507;"1477-55-0";"DTXSID9029649";"1,3-Benzenedimethanamine";"(1,3-Phenylene)dimethanamine";"C8H12N2";"NCC1=CC(CN)=CC=C1";"InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2";"FDLQZKYLHJJBHD-UHFFFAOYSA-N";"136.198";"136.1000484";"2.17";"5.12";"2.48";"2.91";"0.38";"0";"0.1492"
508;508;"1490-04-6";"DTXSID8029650";"Menthol";"5-Methyl-2-(propan-2-yl)cyclohexan-1-ol";"C10H20O";"CC(C)C1CCC(C)CC1O";"InChI=1/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3";"NOOLISFMXDJSKH-UHFFFAOYSA-N";"156.269";"156.1514153";"1.69";"3.73";"3.17";"3.92";"1.01";"0";"0.0659"
509;509;"149-30-4";"DTXSID1020807";"2-Mercaptobenzothiazole";"1,3-Benzothiazole-2-thiol";"C7H5NS2";"SC1=NC2=C(S1)C=CC=C2";"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)";"YXIWHUQXZSMYRE-UHFFFAOYSA-N";"167.24";"166.9863415";"3.22";"4.49";"N/A";"4.18";"0.25";"0";"0.2531"
510;510;"149-45-1";"DTXSID7043950";"Tiron";"Disodium 4,5-dihydroxybenzene-1,3-disulfonate";"C6H4Na2O8S2";"OC1=C(O)C(=CC(=C1)S(O)(=O)=O)S(O)(=O)=O";"InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2";"ISWQCIVKKSOKNN-UHFFFAOYSA-L";"314.19";"313.914298";"N/A";"N/A";"N/A";"3.63";"0.86";"0.22";"0.0425"
511;511;"149-57-5";"DTXSID9025293";"2-Ethylhexanoic acid";"2-Ethylhexanoic acid";"C8H16O2";"CCCCC(CC)C(O)=O";"InChI=1/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)";"OBETXYAYXDNJHR-UHFFFAOYSA-N";"144.214";"144.1150298";"1.68";"3.08";"3.08";"3.84";"0.91";"0.07";"0.166"
512;512;"149-73-5";"DTXSID7027122";"Trimethoxymethane";"Trimethoxymethane";"C4H10O3";"COC(OC)OC";"InChI=1S/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3";"PYOKUURKVVELLB-UHFFFAOYSA-N";"106.121";"106.0629942";"N/A";"2.44";"1.36";"1.42";"0.99";"0.07";"0.017"
513;513;"1498-51-7";"DTXSID3027407";"Ethyl dichlorophosphate";"Ethyl phosphorodichloridate";"C2H5Cl2O2P";"CCOP(Cl)(Cl)=O";"InChI=1S/C2H5Cl2O2P/c1-2-6-7(3,4)5/h2H2,1H3";"YZBOZNXACBQJHI-UHFFFAOYSA-N";"162.93";"161.9404218";"2.87";"4.89";"N/A";"2.88";"0.69";"0.27";"0.0546"
514;514;"150-46-9";"DTXSID2041674";"Triethyl borate";"Triethyl borate";"C6H15BO3";"CCOB(OCC)OCC";"InChI=1S/C6H15BO3/c1-4-8-7(9-5-2)10-6-3/h4-6H2,1-3H3";"AJSTXXYNEIHPMD-UHFFFAOYSA-N";"145.99";"146.111424";;;;;;;"0.0237"
515;515;"150-76-5";"DTXSID4020828";"4-Methoxyphenol";"4-Methoxyphenol";"C7H8O2";"COC1=CC=C(O)C=C1";"InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3";"NWVVVBRKAWDGAB-UHFFFAOYSA-N";"124.139";"124.0524295";"1.89";"3.7";"2.86";"3.11";"0.62";"0";"0.0691"
516;516;"150-78-7";"DTXSID0022014";"Hydroquinone dimethyl ether";"1,4-Dimethoxybenzene";"C8H10O2";"COC1=CC=C(OC)C=C1";"InChI=1S/C8H10O2/c1-9-7-3-5-8(10-2)6-4-7/h3-6H,1-2H3";"OHBQPCCCRFSCAX-UHFFFAOYSA-N";"138.166";"138.0680796";"1.58";"3.72";"2.92";"3.07";"0.51";"0";"0.0274"
518;518;"15214-89-8";"DTXSID5027770";"2-Acrylamido-2-methyl-1-propanesulfonic acid";"2-Methyl-2-[(prop-2-enoyl)amino]propane-1-sulfonic acid";"C7H13NO4S";"CC(C)(CS(O)(=O)=O)NC(=O)C=C";"InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)";"XHZPRMZZQOIPDS-UHFFFAOYSA-N";"207.24";"207.0565291";"1.58";"N/A";"N/A";"2.99";"0.87";"0.51";"0.0596"
519;519;"15520-10-2";"DTXSID5027772";"2-Methylpentanediamine";"2-Methylpentane-1,5-diamine";"C6H16N2";"CC(CN)CCCN";"InChI=1/C6H16N2/c1-6(5-8)3-2-4-7/h6H,2-5,7-8H2,1H3";"JZUHIOJYCPIVLQ-UHFFFAOYSA-N";"116.208";"116.1313485";"N/A";"4.32";"2.27";"2.48";"0.57";"0.05";"0.0233"
520;520;"1552-42-7";"DTXSID8024866";"Crystal Violet lactone";"6-(Dimethylamino)-3,3-bis[4-(dimethylamino)phenyl]-2-benzofuran-1(3H)-one";"C26H29N3O2";"CN(C)C1=CC=C(C=C1)C1(OC(=O)C2=C1C=CC(=C2)N(C)C)C1=CC=C(C=C1)N(C)C";"InChI=1S/C26H29N3O2/c1-27(2)20-11-7-18(8-12-20)26(19-9-13-21(14-10-19)28(3)4)24-16-15-22(29(5)6)17-23(24)25(30)31-26/h7-17H,1-6H3";"IPAJDLMMTVZVPP-UHFFFAOYSA-N";"415.537";"415.2259772";"N/A";"5.32";"N/A";"6.31";"0.99";"0";"0.1699"
521;521;"1559-34-8";"DTXSID2027412";"3,6,9,12-Tetraoxahexadecan-1-ol";"3,6,9,12-Tetraoxahexadecan-1-ol";"C12H26O5";"CCCCOCCOCCOCCOCCO";"InChI=1S/C12H26O5/c1-2-3-5-14-7-9-16-11-12-17-10-8-15-6-4-13/h13H,2-12H2,1H3";"MXVMODFDROLTFD-UHFFFAOYSA-N";"250.335";"250.1780239";"N/A";"2.8";"2.54";"2.52";"0.14";"0.26";"0.0879"
522;522;"1559-35-9";"DTXSID1041920";"2-(2-Ethylhexyloxy)ethanol";"2-[(2-Ethylhexyl)oxy]ethan-1-ol";"C10H22O2";"CCCCC(CC)COCCO";"InChI=1/C10H22O2/c1-3-5-6-10(4-2)9-12-8-7-11/h10-11H,3-9H2,1-2H3";"OHJYHAOODFPJOD-UHFFFAOYSA-N";"174.284";"174.1619799";"1.75";"2.99";"3.46";"3.86";"0.57";"0.07";"0.1985"
523;523;"1561-92-8";"DTXSID2044840";"Sodium 2-methylprop-2-ene-1-sulfonate";"Sodium 2-methylprop-2-ene-1-sulfonate";"C4H7NaO3S";"CC(=C)CS(O)(=O)=O";"InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1";"SZHIIIPPJJXYRY-UHFFFAOYSA-M";"158.15";"158.0013595";"N/A";"N/A";"N/A";"3.03";"0.86";"0.28";"0.0149"
524;524;"1562-00-1";"DTXSID7027413";"Sodium 2-hydroxyethanesulfonate";"Sodium 2-hydroxyethane-1-sulfonate";"C2H5NaO4S";"OCCS(O)(=O)=O";"InChI=1S/C2H6O4S.Na/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);/q;+1/p-1";"LADXKQRVAFSPTR-UHFFFAOYSA-M";"148.11";"147.9806241";"N/A";"N/A";"N/A";"2.08";"0.8";"0.33";"0.0136"
525;525;"15625-89-5";"DTXSID0027773";"Trimethylolpropane triacrylate";"2,2-Bis{[(prop-2-enoyl)oxy]methyl}butyl prop-2-enoate (non-preferred name)";"C15H20O6";"CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C";"InChI=1S/C15H20O6/c1-5-12(16)19-9-15(8-4,10-20-13(17)6-2)11-21-14(18)7-3/h5-7H,1-3,8-11H2,4H3";"DAKWPKUUDNSNPN-UHFFFAOYSA-N";"296.319";"296.1259884";"1.72";"N/A";"N/A";"N/A";"0.57";"1";"0.2693"
526;526;"1563-66-2";"DTXSID9020249";"Carbofuran";"2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl methylcarbamate";"C12H15NO3";"CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2";"InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)";"DUEPRVBVGDRKAG-UHFFFAOYSA-N";"221.256";"221.1051933";"4.65";"6.52";"3.29";"5.4";"0.77";"0";"0.0962"
527;527;"156-43-4";"DTXSID0025864";"4-Ethoxyaniline";"4-Ethoxyaniline";"C8H11NO";"CCOC1=CC=C(N)C=C1";"InChI=1S/C8H11NO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2,9H2,1H3";"IMPPGHMHELILKG-UHFFFAOYSA-N";"137.182";"137.084064";"2.4";"4.28";"2.9";"3.18";"0.72";"1";"0.1781"
528;528;"156-60-5";"DTXSID7024031";"(E)-1,2-Dichloroethylene";"(E)-1,2-Dichloroethene";"C2H2Cl2";"ClC=CCl";"InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+";"KFUSEUYYWQURPO-OWOJBTEDSA-N";"96.94";"95.9533555";"2.1";"2.64";"N/A";"3.23";"0.37";"0";"0.0483"
529;529;"15687-27-1";"DTXSID5020732";"Ibuprofen";"2-[4-(2-Methylpropyl)phenyl]propanoic acid";"C13H18O2";"CC(C)CC1=CC=C(C=C1)C(C)C(O)=O";"InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)";"HEFNNWSXXWATRW-UHFFFAOYSA-N";"206.285";"206.1306798";"2.51";"4.36";"3.99";"4.58";"1";"0";"0.0799"
530;530;"1569-01-3";"DTXSID5029217";"1-Propoxy-2-propanol";"1-Propoxypropan-2-ol";"C6H14O2";"CCCOCC(C)O";"InChI=1/C6H14O2/c1-3-4-8-5-6(2)7/h6-7H,3-5H2,1-2H3";"FENFUOGYJVOCRY-UHFFFAOYSA-N";"118.176";"118.0993797";"1.67";"2.25";"1.79";"1.78";"0.43";"0.04";"0.1888"
531;531;"1569-02-4";"DTXSID1041267";"1-Ethoxy-2-propanol";"1-Ethoxypropan-2-ol";"C5H12O2";"CCOCC(C)O";"InChI=1/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3";"JOLQKTGDSGKSKJ-UHFFFAOYSA-N";"104.149";"104.0837296";"1.37";"2.09";"1.44";"1.54";"0.32";"-0.03";"0.1384"
532;532;"1569-69-3";"DTXSID2027416";"Cyclohexanethiol";"Cyclohexanethiol";"C6H12S";"SC1CCCCC1";"InChI=1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2";"CMKBCTPCXZNQKX-UHFFFAOYSA-N";"116.22";"116.0659716";"N/A";"4.84";"3";"3.66";"0.73";"0.38";"0.0323"
533;533;"1570-64-5";"DTXSID5022510";"4-Chloro-2-methylphenol";"4-Chloro-2-methylphenol";"C7H7ClO";"CC1=C(O)C=CC(Cl)=C1";"InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3";"RHPUJHQBPORFGV-UHFFFAOYSA-N";"142.58";"142.0185425";"N/A";"5.69";"3.7";"4.19";"N/A";"0";"0.1809"
534;534;"15708-41-5";"DTXSID5027774";"Ethylenediaminetetraacetic acid ferric sodium salt";"Iron(3+) sodium 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate (1/1/1)";"C10H12FeN2NaO8";"OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O";"InChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4";"MKWYFZFMAMBPQK-UHFFFAOYSA-J";"367.047";"366.984071";"N/A";"3.1";"2.21";"3.69";"0.24";"0.32";"0.1854"
535;535;"1571-08-0";"DTXSID4025610";"Methyl 4-formylbenzoate";"Methyl 4-formylbenzoate";"C9H8O3";"COC(=O)C1=CC=C(C=O)C=C1";"InChI=1S/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3";"FEIOASZZURHTHB-UHFFFAOYSA-N";"164.16";"164.0473441";"N/A";"3.19";"3.3";"4.08";"0.58";"0";"0.027"
536;536;"1582-09-8";"DTXSID4021395";"Trifluralin";"2,6-Dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline";"C13H16F3N3O4";"CCCN(CCC)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O";"InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3";"ZSDSQXJSNMTJDA-UHFFFAOYSA-N";"335.283";"335.1092905";"2.24";"6.24";"5.15";"6.5";"1.15";"1";"0.2694"
537;537;"15972-60-8";"DTXSID1022265";"Alachlor";"2-Chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide";"C14H20ClNO2";"CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl";"InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3";"XCSGPAVHZFQHGE-UHFFFAOYSA-N";"269.77";"269.1182566";"2.46";"4.8";"4.27";"4.73";"0.76";"0.37";"0.1902"
538;538;"16079-88-2";"DTXSID3032591";"1-Bromo-3-chloro-5,5-dimethylhydantoin";"1-Bromo-3-chloro-5,5-dimethylimidazolidine-2,4-dione";"C5H6BrClN2O2";"CC1(C)N(Br)C(=O)N(Cl)C1=O";"InChI=1S/C5H6BrClN2O2/c1-5(2)3(10)8(7)4(11)9(5)6/h1-2H3";"PIEXCQIOSMOEOU-UHFFFAOYSA-N";"241.47";"239.930118";"2.24";"N/A";"N/A";"1.23";"0.93";"0.05";"0.0558"
539;539;"16219-75-3";"DTXSID1025306";"5-Ethylidene-2-norbornene";"5-Ethylidenebicyclo[2.2.1]hept-2-ene";"C9H12";"CC=C1CC2CC1C=C2";"InChI=1/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7,9H,5-6H2,1H3";"OJOWICOBYCXEKR-UHFFFAOYSA-N";"120.195";"120.0939004";"1.68";"4.2";"3.65";"4.3";"0.63";"0";"0.18"
540;540;"163702-08-7";"DTXSID5042326";"Perfluoroisobutyl methyl ether";"2-[(Difluoromethoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane";"C5H3F9O";"COC(F)(F)C(F)(C(F)(F)F)C(F)(F)F";"InChI=1S/C5H3F9O/c1-15-5(13,14)2(6,3(7,8)9)4(10,11)12/h1H3";"DJXNLVJQMJNEMN-UHFFFAOYSA-N";"250.064";"250.0040182";"N/A";"3.9";"N/A";"3.82";"N/A";"N/A";"-"
541;541;"1643-20-5";"DTXSID1020514";"N,N-Dimethyldodecylamine-N-oxide";"N,N-Dimethyldodecan-1-amine N-oxide";"C14H31NO";"CCCCCCCCCCCC[N+](C)(C)[O-]";"InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3";"SYELZBGXAIXKHU-UHFFFAOYSA-N";"229.408";"229.2405646";"N/A";"N/A";"N/A";"N/A";"0.24";"0.07";"-"
542;542;"1646-75-9";"DTXSID9024431";"Aldicarb oxime";"N-[2-Methyl-2-(methylsulfanyl)propylidene]hydroxylamine";"C5H11NOS";"CSC(C)(C)CN=O";"InChI=1S/C5H11NOS/c1-5(2,8-3)4-6-7/h4,7H,1-3H3/b6-4-";"ZFGMCJAXIZTVJA-XQRVVYSFSA-N";"133.21";"133.0561352";"N/A";"N/A";"N/A";"N/A";"0.24";"0.93";"0.275"
543;543;"16470-24-9";"DTXSID4027781";"C.I. Fluorescent Brightener 220";"Tetrasodium 2,2'-[(E)-ethene-1,2-diyl]bis[5-({4-[bis(2-hydroxyethyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl}amino)benzene-1-sulfonate]";"C40H40N12Na4O16S4";"OCCN(CCO)C1=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(NC5=CC=C(C=C5)S(O)(=O)=O)=NC(=N4)N(CCO)CCO)C=C3S(O)(=O)=O)C(=C2)S(O)(=O)=O)=NC(NC2=CC=C(C=C2)S(O)(=O)=O)=N1";"InChI=1S/C40H44N12O16S4.4Na/c53-19-15-51(16-20-54)39-47-35(41-27-7-11-31(12-8-27)69(57,58)59)45-37(49-39)43-29-5-3-25(33(23-29)71(63,64)65)1-2-26-4-6-30(24-34(26)72(66,67)68)44-38-46-36(48-40(50-38)52(17-21-55)18-22-56)42-28-9-13-32(14-10-28)70(60,61)62;;;;/h1-14,23-24,53-56H,15-22H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;/q;4*+1/p-4";"CPZFDTYTCMAAQX-UHFFFAOYSA-J";"1165.03";"1164.115885";"N/A";"N/A";"N/A";"N/A";"N/A";"0.36";"0.1799"
544;544;"16484-77-8";"DTXSID3032670";"(R)-Mecoprop";"(2R)-2-(4-Chloro-2-methylphenoxy)propanoic acid";"C10H11ClO3";"CC(OC1=C(C)C=C(Cl)C=C1)C(O)=O";"InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1";"WNTGYJSOUMFZEP-SSDOTTSWSA-N";"214.65";"214.0396719";"2.52";"3.51";"3.79";"4.12";"0.69";"0";"0.1338"
545;545;"16529-56-9";"DTXSID5025578";"2-Methyl-3-butenenitrile";"2-Methylbut-3-enenitrile";"C5H7N";"CC(C=C)C#N";"InChI=1/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3";"WBAXCOMEMKANRN-UHFFFAOYSA-N";"81.118";"81.05784923";"N/A";"4.19";"2.08";"3.42";"0.74";"0";"0.124"
546;546;"1663-39-4";"DTXSID8029652";"tert-Butyl acrylate";"tert-Butyl prop-2-enoate";"C7H12O2";"CC(C)(C)OC(=O)C=C";"InChI=1S/C7H12O2/c1-5-6(8)9-7(2,3)4/h5H,1H2,2-4H3";"ISXSCDLOGDJUNJ-UHFFFAOYSA-N";"128.171";"128.0837296";"N/A";"N/A";"3.27";"4.62";"0.88";"0";"0.0254"
547;547;"16712-64-4";"DTXSID3029312";"6-Hydroxy-2-naphthoic acid";"6-Hydroxynaphthalene-2-carboxylic acid";"C11H8O3";"OC(=O)C1=CC2=C(C=C1)C=C(O)C=C2";"InChI=1S/C11H8O3/c12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h1-6,12H,(H,13,14)";"KAUQJMHLAFIZDU-UHFFFAOYSA-N";"188.182";"188.0473441";"1.79";"4.75";"3.22";"3.74";"0.69";"0.51";"0.077"
548;548;"1675-54-3";"DTXSID6024624";"Bisphenol A diglycidyl ether";"2,2'-{Propane-2,2-diylbis[(4,1-phenylene)oxymethylene]}bis(oxirane)";"C21H24O4";"CC(C)(C1=CC=C(OCC2CO2)C=C1)C1=CC=C(OCC2CO2)C=C1";"InChI=1/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3";"LCFVJGUPQDGYKZ-UHFFFAOYSA-N";"340.419";"340.1674593";"1.41";"5.82";"N/A";"6.65";"0.66";"1.3";"0.2303"
549;549;"1689-99-2";"DTXSID7023932";"Bromoxynil octanoate";"2,6-Dibromo-4-cyanophenyl octanoate";"C15H17Br2NO2";"CCCCCCCC(=O)OC1=C(Br)C=C(C=C1Br)C#N";"InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3";"DQKWXTIYGWPGOO-UHFFFAOYSA-N";"403.114";"400.962605";"3.21";"7.22";"5.89";"6.7";"N/A";"0.25";"0.1375"
550;550;"1698-60-8";"DTXSID3034872";"Chloridazon";"5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one";"C10H8ClN3O";"ClC1C(=N)C=NN(C1=O)C1=CC=CC=C1";"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2";"WYKYKTKDBLFHCY-UHFFFAOYSA-N";"221.64";"221.0355896";"N/A";"N/A";"N/A";"N/A";"0.79";"N/A";"0.1146"
551;551;"1702-17-6";"DTXSID9029221";"Clopyralid";"3,6-Dichloropyridine-2-carboxylic acid";"C6H3Cl2NO2";"OC(=O)C1=C(Cl)C=CC(Cl)=N1";"InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)";"HUBANNPOLNYSAD-UHFFFAOYSA-N";"192";"190.9540837";"1.65";"3.6";"2.62";"3.56";"0.26";"0.11";"0.1136"
552;552;"1704-62-7";"DTXSID1027427";"2-[2-(Dimethylamino)ethoxy]ethanol";"2-[2-(Dimethylamino)ethoxy]ethan-1-ol";"C6H15NO2";"CN(C)CCOCCO";"InChI=1S/C6H15NO2/c1-7(2)3-5-9-6-4-8/h8H,3-6H2,1-2H3";"YSAANLSYLSUVHB-UHFFFAOYSA-N";"133.191";"133.1102787";"1.75";"2.27";"1.39";"1.42";"0.45";"0.05";"0.0177"
553;553;"1724-39-6";"DTXSID1027429";"Cyclododecanol";"Cyclododecanol";"C12H24O";"OC1CCCCCCCCCCC1";"InChI=1S/C12H24O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h12-13H,1-11H2";"SFVWPXMPRCIVOK-UHFFFAOYSA-N";"184.323";"184.1827154";"N/A";"3.91";"4.67";"4.77";"0.52";"-0.01";"0.1667"
554;554;"17321-47-0";"DTXSID4027789";"O,O-Dimethyl phosphoramidothioate";"O,O-Dimethyl phosphoramidothioate";"C2H8NO2PS";"COP(N)(=S)OC";"InChI=1S/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7)";"NKYPKIVMIGIWOB-UHFFFAOYSA-N";"141.12";"141.0013367";"2.54";"5.81";"N/A";"N/A";"0.83";"0.25";"0.1139"
555;555;"1738-25-6";"DTXSID0027432";"3-Dimethylaminopropionitrile";"3-(Dimethylamino)propanenitrile";"C5H10N2";"CN(C)CCC#N";"InChI=1S/C5H10N2/c1-7(2)5-3-4-6/h3,5H2,1-2H3";"MTPJEFOSTIKRSS-UHFFFAOYSA-N";"98.149";"98.08439833";"1.64";"2.79";"1.71";"2.45";"0.31";"0.21";"0.0152"
556;556;"1742-14-9";"DTXSID9029223";"1,1-Bis(3,4-dimethylphenyl)ethane";"1,1'-(Ethane-1,1-diyl)bis(3,4-dimethylbenzene)";"C18H22";"CC(C1=CC=C(C)C(C)=C1)C1=CC=C(C)C(C)=C1";"InChI=1S/C18H22/c1-12-6-8-17(10-14(12)3)16(5)18-9-7-13(2)15(4)11-18/h6-11,16H,1-5H3";"NCSVCMFDHINRJE-UHFFFAOYSA-N";"238.374";"238.1721507";"N/A";"6.02";"5.17";"5.31";"0.75";"N/A";"0.2384"
557;557;"17540-75-9";"DTXSID8029315";"4-(Butan-2-yl)-2,6-di-tert-butylphenol";"4-(Butan-2-yl)-2,6-di-tert-butylphenol";"C18H30O";"CCC(C)C1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C";"InChI=1/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3";"BFZOTKYPSZSDEV-UHFFFAOYSA-N";"262.437";"262.2296656";"N/A";"6.07";"4.85";"5.93";"0.75";"-0.01";"0.192"
558;558;"1758-73-2";"DTXSID4029224";"Amino(imino)methanesulfinic acid";"Amino(imino)methanesulfinic acid";"CH4N2O2S";"NC(=N)S(O)=O";"InChI=1/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5)";"FYOWZTWVYZOZSI-UHFFFAOYSA-N";"108.12";"107.9993486";"N/A";"N/A";"N/A";"N/A";"N/A";"0";"0.0179"
559;559;"1762-95-4";"DTXSID3029653";"Thiocyanic acid, ammonium salt";"Ammonium thiocyanate";"CH4N2S";"SC#N";"InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3";"SOIFLUNRINLCBN-UHFFFAOYSA-N";"76.12";"76.00951931";"N/A";"3.83";"N/A";"N/A";"N/A";"0.06";"0.1639"
560;560;"17689-77-9";"DTXSID3027792";"Ethyltriacetoxysilane";"Ethylsilanetriyl triacetate";"C8H14O6Si";"CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O";"InChI=1S/C8H14O6Si/c1-5-15(12-6(2)9,13-7(3)10)14-8(4)11/h5H2,1-4H3";"KXJLGCBCRCSXQF-UHFFFAOYSA-N";"234.279";"234.0559647";"N/A";"N/A";"N/A";"N/A";"0.64";"0.17";"0.0549"
561;561;"17700-09-3";"DTXSID0026202";"2,3,4-Trichloronitrobenzene";"1,2,3-Trichloro-4-nitrobenzene";"C6H2Cl3NO2";"[O-][N+](=O)C1=CC=C(Cl)C(Cl)=C1Cl";"InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H";"BGKIECJVXXHLDP-UHFFFAOYSA-N";"226.44";"224.9151114";"N/A";"4.74";"4.51";"5.4";"0.29";"1";"0.0624"
562;562;"1772-25-4";"DTXSID4041234";"1,3,6-Hexanetricarbonitrile";"Hexane-1,3,6-tricarbonitrile";"C9H11N3";"N#CCCCC(CCC#N)C#N";"InChI=1/C9H11N3/c10-6-2-1-4-9(8-12)5-3-7-11/h9H,1-5H2";"LNLFLMCWDHZINJ-UHFFFAOYSA-N";"161.208";"161.0952974";"N/A";"4.48";"2.86";"4.12";"N/A";"0.21";"0.1639"
563;563;"1779-48-2";"DTXSID0027436";"Phenylphosphinic acid";"Phenylphosphinic acid";"C6H7O2P";"OP(=O)C1=CC=CC=C1";"InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)";"MLCHBQKMVKNBOV-UHFFFAOYSA-N";"142.094";"142.0183665";"2.02";"N/A";"N/A";"3.53";"0.35";"N/A";"0.0219"
564;564;"17796-82-6";"DTXSID8027793";"N-(Cyclohexylthio)phthalimide";"2-(Cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione";"C14H15NO2S";"O=C1N(SC2CCCCC2)C(=O)C2=C1C=CC=C2";"InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2";"UEZWYKZHXASYJN-UHFFFAOYSA-N";"261.34";"261.0823499";"2";"4.45";"N/A";"5.6";"0.67";"0";"0.223"
565;565;"17824-83-8";"DTXSID8027795";"3,4,5,6-Tetrachloropyridine-2-carbonitrile";"3,4,5,6-Tetrachloropyridine-2-carbonitrile";"C6Cl4N2";"ClC1=NC(C#N)=C(Cl)C(Cl)=C1Cl";"InChI=1S/C6Cl4N2/c7-3-2(1-11)12-6(10)5(9)4(3)8";"KFPBGJYBKSQIAI-UHFFFAOYSA-N";"241.88";"239.8815588";"N/A";"5.48";"4.71";"4.89";"0.1";"0.1";"0.2018"
566;566;"1806-26-4";"DTXSID9022312";"4-Octylphenol";"4-Octylphenol";"C14H22O";"CCCCCCCCC1=CC=C(O)C=C1";"InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3";"NTDQQZYCCIDJRK-UHFFFAOYSA-N";"206.329";"206.1670653";"N/A";"6.36";"5.27";"5.79";"0.5";"0";"0.263"
567;567;"1809-19-4";"DTXSID0027438";"Dibutyl phosphite";"Dibutyl phosphonate";"C8H19O3P";"CCCCOP(=O)OCCCC";"InChI=1S/C8H19O3P/c1-3-5-7-10-12(9)11-8-6-4-2/h12H,3-8H2,1-2H3";"NFJPGAKRJKLOJK-UHFFFAOYSA-N";"194.211";"194.1071815";"1.78";"N/A";"N/A";"3.94";"0.75";"N/A";"0.0355"
569;569;"18268-70-7";"DTXSID8027797";"Tetraethylene glycol di(2-ethylhexanoate)";"({Oxybis[(ethane-2,1-diyl)]oxy}ethane-2,1-diyl) bis(2-ethylhexanoate)";"C24H46O7";"CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC";"InChI=1/C24H46O7/c1-5-9-11-21(7-3)23(25)30-19-17-28-15-13-27-14-16-29-18-20-31-24(26)22(8-4)12-10-6-2/h21-22H,5-20H2,1-4H3";"GYHPTPQZVBYHLC-UHFFFAOYSA-N";"446.625";"446.3243538";"1.4";"5.2";"N/A";"4.99";"0.37";"0.43";"0.101"
570;570;"18328-90-0";"DTXSID3027798";"N-Ethyl-2-methylallylamine";"N-Ethyl-2-methylprop-2-en-1-amine";"C6H13N";"CCNCC(C)=C";"InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3";"AXTLFVLHXSDZOW-UHFFFAOYSA-N";"99.177";"99.10479942";"3.3";"4.08";"2.34";"2.92";"0.85";"0.23";"0.1402"
571;571;"1836-75-5";"DTXSID7020970";"Nitrofen";"2,4-Dichloro-1-(4-nitrophenoxy)benzene";"C12H7Cl2NO3";"[O-][N+](=O)C1=CC=C(OC2=C(Cl)C=C(Cl)C=C2)C=C1";"InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H";"XITQUSLLOSKDTB-UHFFFAOYSA-N";"284.09";"282.9802985";"2.58";"5.79";"5.49";"5.97";"0.7";"1";"0.2314"
572;572;"1843-05-6";"DTXSID9027441";"Octabenzone";"[2-Hydroxy-4-(octyloxy)phenyl](phenyl)methanone";"C21H26O3";"CCCCCCCCOC1=CC(O)=C(C=C1)C(=O)C1=CC=CC=C1";"InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3";"QUAMTGJKVDWJEQ-UHFFFAOYSA-N";"326.436";"326.1881947";"N/A";"5.12";"5.89";"6.14";"0.79";"0.23";"0.1544"
573;573;"18467-77-1";"DTXSID0047454";"Dikegulac";"-";"C12H18O7";"CC1(C)OC2C3OC(C)(C)OCC3OC2(O1)C(O)=O";"InChI=1S/C12H18O7/c1-10(2)15-5-6-7(17-10)8-12(16-6,9(13)14)19-11(3,4)18-8/h6-8H,5H2,1-4H3,(H,13,14)/t6-,7+,8-,12+/m0/s1";"FWCBATIDXGJRMF-FLNNQWSLSA-N";"274.269";"274.1052529";"N/A";"3.79";"N/A";"2.59";"0.72";"0.31";"0.1678"
574;574;"18479-58-8";"DTXSID8029317";"1,1,5-Trimethyl-6-heptenol";"2,6-Dimethyloct-7-en-2-ol";"C10H20O";"CC(CCCC(C)(C)O)C=C";"InChI=1/C10H20O/c1-5-9(2)7-6-8-10(3,4)11/h5,9,11H,1,6-8H2,2-4H3";"XSNQECSCDATQEL-UHFFFAOYSA-N";"156.269";"156.1514153";"1.64";"3.62";"3.31";"4.1";"0.76";"-0.05";"0.0291"
575;575;"1852-16-0";"DTXSID9027443";"N-(Butoxymethyl)acrylamide";"N-(Butoxymethyl)prop-2-enamide";"C8H15NO2";"CCCCOCNC(=O)C=C";"InChI=1S/C8H15NO2/c1-3-5-6-11-7-9-8(10)4-2/h4H,2-3,5-7H2,1H3,(H,9,10)";"UTSYWKJYFPPRAP-UHFFFAOYSA-N";"157.213";"157.1102787";"2.18";"3.28";"2.86";"3.48";"0.79";"0.28";"0.0418"
576;576;"18691-97-9";"DTXSID0037570";"Methabenzthiazuron";"N-1,3-Benzothiazol-2-yl-N,N'-dimethylurea";"C10H11N3OS";"CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2";"InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)";"RRVIAQKBTUQODI-UHFFFAOYSA-N";"221.28";"221.0622832";"N/A";"4.24";"N/A";"N/A";"0.7";"0";"0.2112"
577;577;"1873-88-7";"DTXSID1038795";"1,1,1,3,5,5,5-Heptamethyltrisiloxane";"1,1,1,3,5,5,5-Heptamethyltrisiloxane";"C7H22O2Si3";"C[SiH](O[Si](C)(C)C)O[Si](C)(C)C";"InChI=1S/C7H22O2Si3/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,1-7H3";"QNWOFLWXQGHSRH-UHFFFAOYSA-N";"222.506";"222.0927596";"N/A";"N/A";"N/A";"N/A";"0.65";"0.09";"0.1161"
578;578;"1879-09-0";"DTXSID6041551";"Topanol A";"2-tert-Butyl-4,6-dimethylphenol";"C12H18O";"CC1=CC(C)=C(O)C(=C1)C(C)(C)C";"InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3";"OPLCSTZDXXUYDU-UHFFFAOYSA-N";"178.275";"178.1357652";"N/A";"5.23";"4.16";"4.62";"0.83";"-0.03";"0.1611"
579;579;"1897-45-6";"DTXSID0020319";"Chlorothalonil";"2,4,5,6-Tetrachlorobenzene-1,3-dicarbonitrile";"C8Cl4N2";"ClC1=C(Cl)C(C#N)=C(Cl)C(C#N)=C1Cl";"InChI=1S/C8Cl4N2/c9-5-3(1-13)6(10)8(12)7(11)4(5)2-14";"CRQQGFGUEAVUIL-UHFFFAOYSA-N";"265.9";"263.8815588";"1.43";"6.21";"4.9";"5.27";"0.29";"0";"0.4804"
580;580;"1918-2-1";"DTXSID1021160";"Picloram";"4-Amino-3,5,6-trichloropyridine-2-carboxylic acid";"C6H3Cl3N2O2";"NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1Cl";"InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)";"NQQVFXUMIDALNH-UHFFFAOYSA-N";"241.45";"239.9260104";"1.47";"3.64";"2.91";"3.64";"0.5";"0.34";"0.0847"
581;581;"19248-13-6";"DTXSID5027803";"N-Ethyl-N-(3-methylphenyl)ethane-1,2-diamine";"N~1~-Ethyl-N~1~-(3-methylphenyl)ethane-1,2-diamine";"C11H18N2";"CCN(CCN)C1=CC(C)=CC=C1";"InChI=1S/C11H18N2/c1-3-13(8-7-12)11-6-4-5-10(2)9-11/h4-6,9H,3,7-8,12H2,1-2H3";"FTMVEUXYYDLYFH-UHFFFAOYSA-N";"178.279";"178.1469986";"N/A";"4.85";"3.44";"3.37";"0.46";"0.43";"0.0989"
582;582;"1929-82-4";"DTXSID0024216";"Nitrapyrin";"2-Chloro-6-(trichloromethyl)pyridine";"C6H3Cl4N";"ClC1=CC=CC(=N1)C(Cl)(Cl)Cl";"InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H";"DCUJJWWUNKIJPH-UHFFFAOYSA-N";"230.9";"228.9019599";"2.39";"N/A";"N/A";"4.37";"0.44";"1";"0.1307"
583;583;"1934-21-0";"DTXSID1021455";"FD&C Yellow 5";"Trisodium 5-oxo-1-(4-sulfonatophenyl)-4-[(E)-(4-sulfonatophenyl)diazenyl]-2,5-dihydro-1H-pyrazole-3-carboxylate";"C16H9N4Na3O9S2";"OC(=O)C1=NN(C(=O)C1N=NC1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O";"InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,19H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;;";"ZLWLTDZLUVBSRJ-GLCFPVLVSA-K";"534.36";"533.9504031";"N/A";"N/A";"N/A";"N/A";"0.99";"N/A";"0.1993"
584;584;"1939-36-2";"DTXSID9029225";"Trimethylenediaminetetraacetic acid";"2,2',2'',2'''-(Propane-1,3-diyldinitrilo)tetraacetic acid";"C11H18N2O8";"OC(=O)CN(CCCN(CC(O)=O)CC(O)=O)CC(O)=O";"InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)";"DMQQXDPCRUGSQB-UHFFFAOYSA-N";"306.271";"306.1063155";"2.28";"2.05";"2.36";"3.12";"0.13";"0.37";"0.1148"
585;585;"19438-60-9";"DTXSID8044333";"4-Methyl-1,2-cyclohexanedicarboxylic anhydride";"5-Methylhexahydro-2-benzofuran-1,3-dione";"C9H12O3";"CC1CCC2C(C1)C(=O)OC2=O";"InChI=1/C9H12O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h5-7H,2-4H2,1H3";"FKBMTBAXDISZGN-UHFFFAOYSA-N";"168.192";"168.0786442";"N/A";"N/A";"N/A";"N/A";"0.71";"0.36";"-"
586;586;"19438-61-0";"DTXSID5027805";"4-Methylphthalic anhydride";"5-Methyl-2-benzofuran-1,3-dione";"C9H6O3";"CC1=CC2=C(C=C1)C(=O)OC2=O";"InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3";"ZOXBWJMCXHTKNU-UHFFFAOYSA-N";"162.144";"162.0316941";"N/A";"N/A";"N/A";"N/A";"0.5";"0.49";"0.0593"
587;587;"1948-33-0";"DTXSID6020220";"tert-Butylhydroquinone";"2-tert-Butylbenzene-1,4-diol";"C10H14O2";"CC(C)(C)C1=CC(O)=CC=C1O";"InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3";"BGNXCDMCOKJUMV-UHFFFAOYSA-N";"166.22";"166.0993797";"2.38";"4.89";"4.07";"3.88";"0.84";"0";"0.2208"
588;588;"1984-58-3";"DTXSID8027452";"1,4-Dichloro-2-methoxybenzene";"1,4-Dichloro-2-methoxybenzene";"C7H6Cl2O";"COC1=CC(Cl)=CC=C1Cl";"InChI=1S/C7H6Cl2O/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,1H3";"QKMNFFSBZRGHDJ-UHFFFAOYSA-N";"177.02";"175.9795702";"N/A";"4.53";"3.79";"4.43";"0.72";"0.02";"0.0384"
589;589;"20120-33-6";"DTXSID9040215";"3-(Dimethylphosphono)-N-methylolpropionamide";"Dimethyl {3-[(hydroxymethyl)amino]-3-oxopropyl}phosphonate";"C6H14NO5P";"COP(=O)(CCC(=O)NCO)OC";"InChI=1S/C6H14NO5P/c1-11-13(10,12-2)4-3-6(9)7-5-8/h8H,3-5H2,1-2H3,(H,7,9)";"MCONGYNHPPCHSD-UHFFFAOYSA-N";"211.154";"211.0609596";"1.21";"5.12";"1.83";"2.63";"0.92";"0.45";"0.049"
590;590;"20306-75-6";"DTXSID9040138";"N-Methylacetoacetamide";"N-Methyl-3-oxobutanamide";"C5H9NO2";"CNC(=O)CC(C)=O";"InChI=1S/C5H9NO2/c1-4(7)3-5(8)6-2/h3H2,1-2H3,(H,6,8)";"ATWLCPHWYPSRBQ-UHFFFAOYSA-N";"115.132";"115.0633285";"N/A";"2.34";"1.51";"2.09";"0.46";"0.12";"-"
591;591;"2044-64-6";"DTXSID8027454";"N,N-Dimethylacetoacetamide";"N,N-Dimethyl-3-oxobutanamide";"C6H11NO2";"CN(C)C(=O)CC(C)=O";"InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3";"YPEWWOUWRRQBAX-UHFFFAOYSA-N";"129.159";"129.0789786";"0.73";"2.46";"1.42";"2.38";"0.72";"0.12";"0.0713"
592;592;"2050-92-2";"DTXSID4024931";"Dipentylamine";"N-Pentylpentan-1-amine";"C10H23N";"CCCCCNCCCCC";"InChI=1S/C10H23N/c1-3-5-7-9-11-10-8-6-4-2/h11H,3-10H2,1-2H3";"JACMPVXHEARCBO-UHFFFAOYSA-N";"157.301";"157.1830497";"2.77";"4.08";"4.17";"4.47";"0.65";"0";"0.0242"
593;593;"2100-42-7";"DTXSID3041403";"2-Chloro-1,4-dimethoxybenzene";"2-Chloro-1,4-dimethoxybenzene";"C8H9ClO2";"COC1=CC=C(OC)C(Cl)=C1";"InChI=1S/C8H9ClO2/c1-10-6-3-4-8(11-2)7(9)5-6/h3-5H,1-2H3";"QMXZSRVFIWACJH-UHFFFAOYSA-N";"172.61";"172.0291072";"N/A";"4.1";"3.18";"3.62";"0.56";"0.44";"0.0265"
594;594;"21145-77-7";"DTXSID7041544";"6-Acetyl-1,1,2,4,4,7-hexamethyltetralin";"1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one";"C18H26O";"CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C";"InChI=1/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3";"DNRJTBAOUJJKDY-UHFFFAOYSA-N";"258.405";"258.1983655";"2.66";"5.27";"5.17";"5.56";"0.71";"0";"0.2394"
595;595;"21282-97-3";"DTXSID7041388";"2-[Methacryloyloxy]ethyl acetoacetate";"2-[(2-Methylprop-2-enoyl)oxy]ethyl 3-oxobutanoate";"C10H14O5";"CC(=O)CC(=O)OCCOC(=O)C(C)=C";"InChI=1S/C10H14O5/c1-7(2)10(13)15-5-4-14-9(12)6-8(3)11/h1,4-6H2,2-3H3";"IBDVWXAVKPRHCU-UHFFFAOYSA-N";"214.217";"214.0841236";"N/A";"N/A";"3.04";"3.82";"0.45";"0.16";"0.0222"
596;596;"2155-70-6";"DTXSID9035204";"Tributyltin methacrylate";"Tributyl[(2-methylprop-2-enoyl)oxy]stannane";"C16H32O2Sn";"CCCC[Sn](CCCC)(CCCC)OC(=O)C(C)=C";"InChI=1S/C4H6O2.3C4H9.Sn/c1-3(2)4(5)6;3*1-3-4-2;/h1H2,2H3,(H,5,6);3*1,3-4H2,2H3;/q;;;;+1/p-1";"LPUCKLOWOWADAC-UHFFFAOYSA-M";"375.14";"376.142432";"N/A";"N/A";"N/A";"N/A";"0.4";"0.38";"0.4663"
597;597;"2176-62-7";"DTXSID2022179";"Pentachloropyridine";"Pentachloropyridine";"C5Cl5N";"ClC1=NC(Cl)=C(Cl)C(Cl)=C1Cl";"InChI=1S/C5Cl5N/c6-1-2(7)4(9)11-5(10)3(1)8";"DNDPLEAVNVOOQZ-UHFFFAOYSA-N";"251.31";"248.8473375";"2.76";"5.47";"4.71";"5.73";"0.44";"0.24";"0.2269"
598;598;"21829-25-4";"DTXSID2025715";"Nifedipine";"Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate";"C17H18N2O6";"COC(=O)C1C(C2=C(C=CC=C2)N(=O)=O)C(C(=O)OC)=C(C)N=C1C";"InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3";"HYIMSNHJOBLJNT-UHFFFAOYSA-N";"346.339";"346.1164863";"N/A";"4.66";"N/A";"6.23";"0.88";"0.33";"0.1331"
599;599;"21850-44-2";"DTXSID3032129";"Tetrabromobisphenol A-bis(2,3-dibromopropyl ether)";"1,1'-(Propane-2,2-diyl)bis[3,5-dibromo-4-(2,3-dibromopropoxy)benzene]";"C21H20Br8O2";"CC(C)(C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1)C1=CC(Br)=C(OCC(Br)CBr)C(Br)=C1";"InChI=1/C21H20Br8O2/c1-21(2,11-3-15(26)19(16(27)4-11)30-9-13(24)7-22)12-5-17(28)20(18(29)6-12)31-10-14(25)8-23/h3-6,13-14H,7-10H2,1-2H3";"LXIZRZRTWSDLKK-UHFFFAOYSA-N";"943.621";"935.493034";"N/A";"9.13";"9.39";"9.41";"N/A";"0.2";"0.0792"
600;600;"2212-67-1";"DTXSID6024206";"Molinate";"S-Ethyl azepane-1-carbothioate";"C9H17NOS";"CCSC(=O)N1CCCCCC1";"InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3";"DEDOPGXGGQYYMW-UHFFFAOYSA-N";"187.3";"187.1030853";"2.71";"4.44";"N/A";"3.84";"0.73";"0";"0.1533"
601;601;"22204-53-1";"DTXSID4040686";"Naproxen";"(2S)-2-(6-Methoxynaphthalen-2-yl)propanoic acid";"C14H14O3";"COC1=CC2=CC=C(C=C2C=C1)C(C)C(O)=O";"InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1";"CMWTZPSULFXXJA-VIFPVBQESA-N";"230.263";"230.0942943";"2.97";"3.79";"3.96";"4.71";"1";"0";"0.0173"
602;602;"22224-92-6";"DTXSID3024102";"Fenamiphos";"Ethyl 3-methyl-4-(methylsulfanyl)phenyl N-propan-2-ylphosphoramidate";"C13H22NO3PS";"CCOP(=O)(NC(C)C)OC1=CC=C(SC)C(C)=C1";"InChI=1/C13H22NO3PS/c1-6-16-18(15,14-10(2)3)17-12-7-8-13(19-5)11(4)9-12/h7-10H,6H2,1-5H3,(H,14,15)";"ZCJPOPBZHLUFHF-UHFFFAOYSA-N";"303.36";"303.1058017";"4.58";"8.11";"N/A";"N/A";"0.81";"0.3";"0.2054"
603;603;"2226-96-2";"DTXSID4041280";"4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl";"(4-Hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl";"C9H18NO2";"CC1(C)CC(O)CC(C)(C)N1O";"InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3";"UZFMOKQJFYMBGY-UHFFFAOYSA-N";"172.248";"172.1337538";"N/A";"N/A";"N/A";"N/A";"0.79";"N/A";"0.0803"
604;604;"2231-57-4";"DTXSID7027461";"Thiocarbazide";"Hydrazinecarbothiohydrazide";"CH6N4S";"NNC(=S)NN";"InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)";"LJTFFORYSFGNCT-UHFFFAOYSA-N";"106.15";"106.0313174";"3.69";"3.5";"2";"2.46";"0.82";"0.45";"0.1794"
605;605;"2235-00-9";"DTXSID1041423";"1-Ethenylazepan-2-one";"1-Ethenylazepan-2-one";"C8H13NO";"C=CN1CCCCCC1=O";"InChI=1S/C8H13NO/c1-2-9-7-5-3-4-6-8(9)10/h2H,1,3-7H2";"JWYVGKFDLWWQJX-UHFFFAOYSA-N";"139.198";"139.099714";"N/A";"3.33";"2.54";"3.21";"0.76";"0.22";"0.0536"
606;606;"2235-43-0";"DTXSID8029232";"[Nitrilotris(methylene)]tris-phosphonic acid pentasodium salt";"Pentasodium [{[(hydroxyphosphinato)methyl]azanediyl}bis(methylene)]bis(phosphonate)";"C3H7NNa5O9P3";"OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O";"InChI=1S/C3H12NO9P3.5Na/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;;;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;;;;/q;5*+1/p-5";"OSBMVGFXROCQIZ-UHFFFAOYSA-I";"408.957";"408.8822132";"2.15";"N/A";"N/A";"N/A";"N/A";"0.51";"0.0387"
607;607;"2243-62-1";"DTXSID3020916";"1,5-Naphthalenediamine";"Naphthalene-1,5-diamine";"C10H10N2";"NC1=CC=CC2=C(N)C=CC=C12";"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2";"KQSABULTKYLFEV-UHFFFAOYSA-N";"158.204";"158.0843983";"N/A";"4.91";"3.85";"3.7";"0.71";"1";"0.3186"
608;608;"22591-21-5";"DTXSID8027822";"Dichloropinacolin";"1,1-Dichloro-3,3-dimethylbutan-2-one";"C6H10Cl2O";"CC(C)(C)C(=O)C(Cl)Cl";"InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3";"UDWZXMQIEHAAQT-UHFFFAOYSA-N";"169.05";"168.0108703";"2.11";"3.36";"3.68";"3.16";"0.91";"0.76";"0.0214"
609;609;"22839-47-0";"DTXSID0020107";"Aspartame";"Methyl L-alpha-aspartyl-L-phenylalaninate";"C14H18N2O5";"COC(=O)C(CC1=CC=CC=C1)NC(=O)C(N)CC(O)=O";"InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1";"IAOZJIPTCAWIRG-QWRGUYRKSA-N";"294.307";"294.1215717";"N/A";"3.85";"3.29";"4.25";"0.84";"0.23";"0.0431"
610;610;"22984-54-9";"DTXSID3027823";"2-Butanone, O,O',O''-(methylsilylidyne)trioxime";"(2E,2'E,2''E)-N,N',N''-[(Methylsilanetriyl)tris(oxy)]tri(butan-2-imine)";"C13H27N3O3Si";"CCC(C)=NO[Si](C)(ON=C(C)CC)ON=C(C)CC";"InChI=1S/C13H27N3O3Si/c1-8-11(4)14-17-20(7,18-15-12(5)9-2)19-16-13(6)10-3/h8-10H2,1-7H3/b14-11+,15-12+,16-13+";"OGZPYBBKQGPQNU-DABLZPOSSA-N";"301.462";"301.1821683";"N/A";"N/A";"N/A";"N/A";"-0.04";"N/A";"0.0836"
611;611;"2303-17-5";"DTXSID5024344";"Tri-allate";"S-(2,3,3-Trichloroprop-2-en-1-yl) dipropan-2-ylcarbamothioate";"C10H16Cl3NOS";"CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl";"InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3";"MWBPRDONLNQCFV-UHFFFAOYSA-N";"304.65";"303.0018184";"2.58";"6.46";"N/A";"N/A";"0.19";"1";"0.2984"
612;612;"2312-35-8";"DTXSID4024276";"Propargite";"2-(4-tert-Butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite";"C19H26O4S";"CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1";"InChI=1/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3";"ZYHMJXZULPZUED-UHFFFAOYSA-N";"350.47";"350.1551805";"2.37";"N/A";"N/A";"5.82";"0.79";"N/A";"0.3577"
613;613;"23235-61-2";"DTXSID9044879";"2,2'-(Oxydimethanediyl)bis(2-ethylpropane-1,3-diol)";"2,2'-[Oxybis(methylene)]bis(2-ethylpropane-1,3-diol)";"C12H26O5";"CCC(CO)(CO)COCC(CC)(CO)CO";"InChI=1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3";"WMYINDVYGQKYMI-UHFFFAOYSA-N";"250.335";"250.1780239";"N/A";"2.98";"2.56";"2.37";"0.5";"0.05";"0.0182"
614;614;"23386-52-9";"DTXSID8027826";"Dicyclohexyl sodium sulfosuccinate";"Sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate";"C16H25NaO7S";"OS(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1";"InChI=1/C16H26O7S.Na/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;/h12-14H,1-11H2,(H,19,20,21);/q;+1/p-1";"UELAIMNOXLAYRW-UHFFFAOYSA-M";"384.42";"384.1218686";"N/A";"N/A";"N/A";"5.66";"1.12";"0.33";"0.0774"
615;615;"23778-52-1";"DTXSID8041371";"2,5,8,11,14-Pentaoxahexadecan-16-ol";"2,5,8,11,14-Pentaoxahexadecan-16-ol";"C11H24O6";"COCCOCCOCCOCCOCCO";"InChI=1S/C11H24O6/c1-13-4-5-15-8-9-17-11-10-16-7-6-14-3-2-12/h12H,2-11H2,1H3";"SLNYBUIEAMRFSZ-UHFFFAOYSA-N";"252.307";"252.1572885";"N/A";"1.86";"2.13";"1.43";"0.12";"0.21";"0.0165"
616;616;"23783-42-8";"DTXSID3027829";"2,5,8,11-Tetraoxatridecan-13-ol";"2,5,8,11-Tetraoxatridecan-13-ol";"C9H20O5";"COCCOCCOCCOCCO";"InChI=1S/C9H20O5/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h10H,2-9H2,1H3";"ZNYRFEPBTVGZDN-UHFFFAOYSA-N";"208.254";"208.1310737";"N/A";"2.16";"2.12";"1.45";"0.33";"0.22";"0.0143"
617;617;"2386-87-0";"DTXSID2027466";"ECC";"(7-Oxabicyclo[4.1.0]heptan-3-yl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate";"C14H20O4";"O=C(OCC1CCC2OC2C1)C1CCC2OC2C1";"InChI=1/C14H20O4/c15-14(9-2-4-11-13(6-9)18-11)16-7-8-1-3-10-12(5-8)17-10/h8-13H,1-7H2";"YXALYBMHAYZKAP-UHFFFAOYSA-N";"252.31";"252.1361591";"1.75";"4.65";"N/A";"5.73";"0.59";"1";"0.2446"
618;618;"2402-79-1";"DTXSID7027467";"2,3,5,6-Tetrachloropyridine";"2,3,5,6-Tetrachloropyridine";"C5HCl4N";"ClC1=CC(Cl)=C(Cl)N=C1Cl";"InChI=1S/C5HCl4N/c6-2-1-3(7)5(9)10-4(2)8/h1H";"FATBKZJZAHWCSL-UHFFFAOYSA-N";"216.87";"214.8863098";"N/A";"5.04";"4.65";"5.13";"0.63";"0.2";"0.0881"
619;619;"2403-88-5";"DTXSID3029655";"2,2,6,6-Tetramethyl- 4-piperidinol";"2,2,6,6-Tetramethylpiperidin-4-ol";"C9H19NO";"CC1(C)CC(O)CC(C)(C)N1";"InChI=1S/C9H19NO/c1-8(2)5-7(11)6-9(3,4)10-8/h7,10-11H,5-6H2,1-4H3";"VDVUCLWJZJHFAV-UHFFFAOYSA-N";"157.257";"157.1466642";"N/A";"3.32";"2.32";"2.55";"0.78";"0.02";"0.0478"
620;620;"2409-55-4";"DTXSID2020212";"2-tert-Butyl-4-methylphenol";"2-tert-Butyl-4-methylphenol";"C11H16O";"CC1=CC(=C(O)C=C1)C(C)(C)C";"InChI=1S/C11H16O/c1-8-5-6-10(12)9(7-8)11(2,3)4/h5-7,12H,1-4H3";"IKEHOXWJQXIQAG-UHFFFAOYSA-N";"164.248";"164.1201151";"1.82";"4.85";"4.3";"4.41";"0.92";"0.02";"0.2258"
621;621;"2416-94-6";"DTXSID6022187";"2,3,6-Trimethylphenol";"2,3,6-Trimethylphenol";"C9H12O";"CC1=CC=C(C)C(O)=C1C";"InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3";"QQOMQLYQAXGHSU-UHFFFAOYSA-N";"136.194";"136.088815";"N/A";"4.54";"3.28";"4.22";"0.74";"0";"0.0512"
622;622;"2421-28-5";"DTXSID3029233";"Benzophenonetetracarboxylic dianhydride";"5,5'-Carbonyldi(2-benzofuran-1,3-dione)";"C17H6O7";"O=C(C1=CC2=C(C=C1)C(=O)OC2=O)C1=CC2=C(C=C1)C(=O)OC2=O";"InChI=1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H";"VQVIHDPBMFABCQ-UHFFFAOYSA-N";"322.228";"322.0113525";"N/A";"N/A";"N/A";"N/A";"0.99";"N/A";"0.0413"
623;623;"2425-54-9";"DTXSID1027471";"1-Chlorotetradecane";"1-Chlorotetradecane";"C14H29Cl";"CCCCCCCCCCCCCCCl";"InChI=1S/C14H29Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-14H2,1H3";"RNHWYOLIEJIAMV-UHFFFAOYSA-N";"232.84";"232.1957786";"N/A";"5.56";"5.89";"6.39";"0.18";"-0.07";"0.0848"
624;624;"2425-77-6";"DTXSID1041265";"2-Hexyl-1-decanol";"2-Hexyldecan-1-ol";"C16H34O";"CCCCCCCCC(CO)CCCCCC";"InChI=1/C16H34O/c1-3-5-7-9-10-12-14-16(15-17)13-11-8-6-4-2/h16-17H,3-15H2,1-2H3";"XULHFMYCBKQGEE-UHFFFAOYSA-N";"242.447";"242.2609657";"N/A";"5.04";"5.47";"5.91";"0.31";"0.02";"0.2228"
625;625;"2426-8-6";"DTXSID9024691";"Butyl glycidyl ether";"2-(Butoxymethyl)oxirane";"C7H14O2";"CCCCOCC1CO1";"InChI=1/C7H14O2/c1-2-3-4-8-5-7-6-9-7/h7H,2-6H2,1H3";"YSUQLAYJZDEMOT-UHFFFAOYSA-N";"130.187";"130.0993797";"1.89";"3.13";"N/A";"3.5";"0.5";"0.33";"0.0962"
626;626;"2437-25-4";"DTXSID1022188";"n-Undecyl cyanide";"Dodecanenitrile";"C12H23N";"CCCCCCCCCCCC#N";"InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3";"VXCUURYYWGCLIH-UHFFFAOYSA-N";"181.323";"181.1830497";"N/A";"4.85";"4.9";"5.35";"0.32";"0.04";"0.1867"
627;627;"2437-56-1";"DTXSID3029235";"1-Tridecene";"Tridec-1-ene";"C13H26";"CCCCCCCCCCCC=C";"InChI=1S/C13H26/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3H,1,4-13H2,2H3";"VQOXUMQBYILCKR-UHFFFAOYSA-N";"182.351";"182.2034508";"N/A";"5.14";"5.47";"6.18";"0.62";"0";"0.034"
628;628;"2440-22-4";"DTXSID1027479";"2-(2H-Benzotriazol-2-yl)-4-methylphenol";"2-(2H-Benzotriazol-2-yl)-4-methylphenol";"C13H11N3O";"CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1";"InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3";"MCPKSFINULVDNX-UHFFFAOYSA-N";"225.251";"225.090212";"N/A";"4.71";"N/A";"5.29";"0.39";"0.73";"0.1885"
629;629;"24468-13-1";"DTXSID2027832";"2-Ethylhexyl chloroformate";"2-Ethylhexyl carbonochloridate";"C9H17ClO2";"CCCCC(CC)COC(Cl)=O";"InChI=1/C9H17ClO2/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3";"RTGLJCSUKOLTEM-UHFFFAOYSA-N";"192.68";"192.0917075";"1.55";"4.47";"4";"4.69";"0.69";"0.04";"0.0354"
630;630;"2451-62-9";"DTXSID4026262";"Triglycidyl isocyanurate";"1,3,5-Tris[(oxiran-2-yl)methyl]-1,3,5-triazinane-2,4,6-trione";"C12H15N3O6";"O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1";"InChI=1/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2";"OUPZKGBUJRBPGC-UHFFFAOYSA-N";"297.267";"297.0960852";"3.2";"3.35";"N/A";"N/A";"N/A";"1.45";"0.2277"
631;631;"24549-06-2";"DTXSID7027833";"2-Ethyl-6-methylaniline";"2-Ethyl-6-methylaniline";"C9H13N";"CCC1=CC=CC(C)=C1N";"InChI=1S/C9H13N/c1-3-8-6-4-5-7(2)9(8)10/h4-6H,3,10H2,1-2H3";"JJVKJJNCIILLRP-UHFFFAOYSA-N";"135.21";"135.1047994";"2.18";"4.76";"3.07";"3.61";"0.69";"1";"0.2067"
632;632;"24602-86-6";"DTXSID3041376";"Tridemorph";"2,6-Dimethyl-4-tridecylmorpholine";"C19H39NO";"CCCCCCCCCCCCCN1CC(C)OC(C)C1";"InChI=1/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3";"YTOPFCCWCSOHFV-UHFFFAOYSA-N";"297.527";"297.3031649";"2.66";"5.12";"5.94";"4.96";"0.24";"0";"0.2044"
634;634;"2475-46-9";"DTXSID9041730";"1-(Methylamino)-4-(2-hydroxyethylamino)anthraquinone";"1-[(2-Hydroxyethyl)amino]-4-(methylamino)anthracene-9,10-dione";"C17H16N2O3";"CNC1=CC=C(NCCO)C2=C1C(=O)C1=C(C=CC=C1)C2=O";"InChI=1S/C17H16N2O3/c1-18-12-6-7-13(19-8-9-20)15-14(12)16(21)10-4-2-3-5-11(10)17(15)22/h2-7,18-20H,8-9H2,1H3";"NLXFWUZKOOWWFD-UHFFFAOYSA-N";"296.326";"296.1160924";"N/A";"4.29";"3.93";"5.04";"0.86";"0.75";"-"
635;635;"24800-44-0";"DTXSID7027837";"Tripropylene glycol";"-";"-";"CC(CO)OCC(C)OCC(C)O";"-";"-";"-";"-";"1.81";"2.03";"2.1";"1.95";"0.43";"0.02";"0.0654"
636;636;"24851-98-7";"DTXSID2029325";"Methyl dihydrojasmonate";"Methyl (3-oxo-2-pentylcyclopentyl)acetate";"C13H22O3";"CCCCCC1C(CC(=O)OC)CCC1=O";"InChI=1/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3";"KVWWIYGFBYDJQC-UHFFFAOYSA-N";"226.316";"226.1568946";"N/A";"3.77";"4.17";"4.56";"0.56";"0";"0.0882"
637;637;"2487-90-3";"DTXSID0027482";"Trimethoxysilane";"Trimethoxysilane";"C3H10O3Si";"CO[SiH](OC)OC";"InChI=1S/C3H10O3Si/c1-4-7(5-2)6-3/h7H,1-3H3";"YUYCVXFAYWRXLS-UHFFFAOYSA-N";"122.195";"122.0399207";"1.91";"N/A";"N/A";"N/A";"0.68";"0.32";"-"
639;639;"2495-25-2";"DTXSID8029236";"Tridecyl methacrylate";"Tridecyl 2-methylprop-2-enoate";"C17H32O2";"CCCCCCCCCCCCCOC(=O)C(C)=C";"InChI=1S/C17H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(18)16(2)3/h2,4-15H2,1,3H3";"KEROTHRUZYBWCY-UHFFFAOYSA-N";"268.441";"268.2402303";"N/A";"N/A";"5.45";"6.5";"0.49";"0.04";"0.0589"
640;640;"2495-39-8";"DTXSID3041451";"2-Propene-1-sulfonic acid, sodium salt";"Sodium prop-2-ene-1-sulfonate";"C3H5NaO3S";"OS(=O)(=O)CC=C";"InChI=1S/C3H6O3S.Na/c1-2-3-7(4,5)6;/h2H,1,3H2,(H,4,5,6);/q;+1/p-1";"DIKJULDDNQFCJG-UHFFFAOYSA-M";"144.12";"143.9857095";"N/A";"N/A";"N/A";"3.06";"0.84";"0.35";"0.0315"
641;641;"25013-15-4";"DTXSID6026292";"Vinyltoluene";"-";"-";"CC1=CC(=CC=C1)C=C";"-";"-";"-";"-";"N/A";"4.14";"3.39";"4.48";"0.5";"N/A";"0"
642;642;"25057-89-0";"DTXSID0023901";"Bentazone";"3-(Propan-2-yl)-2lambda~6~,1,3-benzothiadiazine-2,2,4(1H,3H)-trione";"C10H12N2O3S";"CC(C)N1C(=O)C2=C(NS1(=O)=O)C=CC=C2";"InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3";"ZOMSMJKLGFBRBS-UHFFFAOYSA-N";"240.28";"240.0568634";"2.34";"3.74";"N/A";"N/A";"1.02";"0";"0.137"
643;643;"25103-09-7";"DTXSID1027841";"Isooctyl 2-mercaptoacetate";"-";"-";"CC(C)CCCCCOC(=O)CS";"-";"-";"-";"-";"2.77";"5.37";"N/A";"4.82";"0.86";"0.33";"0.1402"
644;644;"25103-58-6";"DTXSID1025221";"tert-Dodecanethiol";"2,3,3,4,4,5-Hexamethylhexane-2-thiol";"C12H26S";"CC(C)C(C)(C)C(C)(C)C(C)(C)S";"InChI=1S/C12H26S/c1-9(2)10(3,4)11(5,6)12(7,8)13/h9,13H,1-8H3";"YAJYJWXEWKRTPO-UHFFFAOYSA-N";"202.4";"202.175522";"N/A";"6.35";"N/A";"4.8";"0.23";"0.08";"0.1578"
645;645;"25134-21-8";"DTXSID6027844";"Methylnadic anhydride";"-";"-";"C[C@@]12[C@H]3C[C@@H]([C@@H]1C(=O)OC2=O)C=C3";"-";"-";"-";"-";"N/A";"N/A";"N/A";"N/A";"0.56";"0.18";"0.0442"
646;646;"25155-23-1";"DTXSID9026267";"Trixylyl phosphate";"-";"-";"CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C";"-";"-";"-";"-";"N/A";"7.59";"N/A";"6.89";"0.52";"0.03";"0.2285"
647;647;"25155-25-3";"DTXSID7024611";"Bis(t-butyl dioxyisopropyl)benzene";"-";"-";"CC(C)(C)OOC(C)(C)C1=CC=C(C=C1)C(C)(C)OOC(C)(C)C";"-";"-";"-";"-";"N/A";"N/A";"N/A";"N/A";"0.55";"0.02";"-"
648;648;"25155-30-0";"DTXSID7025219";"Sodium dodecylbenzenesulfonate";"-";"-";"CCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)(=O)";"-";"-";"-";"-";;;;;;;"0.3018"
649;649;"25167-70-8";"DTXSID5027851";"2,4,4-Trimethylpentene";"-";"-";"CC(=C)CC(C)(C)C";"-";"-";"-";"-";"N/A";"4.56";"3.29";"4.47";"0.62";"N/A";"0"
650;650;"25168-05-2";"DTXSID0027852";"Chlorotoluene";"-";"-";"CC1=CC=CC=C1Cl";"-";"-";"-";"-";"1.51";"4.34";"3.32";"3.95";"0.29";"0";"0.1058"
651;651;"25168-26-7";"DTXSID0020444";"2,4-D isooctyl ester";"-";"-";"CC(C)CCCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl";"-";"-";"-";"-";"N/A";"5.19";"5.93";"5.95";"0.4";"-0.02";"0.0205"
652;652;"2517-43-3";"DTXSID0044812";"3-Methoxybutan-1-ol";"3-Methoxybutan-1-ol";"C5H12O2";"COC(C)CCO";"InChI=1/C5H12O2/c1-5(7-2)3-4-6/h5-6H,3-4H2,1-2H3";"JSGVZVOGOQILFM-UHFFFAOYSA-N";"104.149";"104.0837296";"N/A";"2.13";"1.5";"1.63";"0.42";"0";"0.1163"
653;653;"2524-03-0";"DTXSID0027486";"Dimethyl chlorothiophosphate";"O,O-Dimethyl phosphorochloridothioate";"C2H6ClO2PS";"COP(Cl)(=S)OC";"InChI=1S/C2H6ClO2PS/c1-4-6(3,7)5-2/h1-2H3";"XFBJRFNXPUCPKU-UHFFFAOYSA-N";"160.55";"159.9514653";"2.47";"5.67";"N/A";"2.91";"0.7";"0";"0.0467"
654;654;"2524-4-1";"DTXSID5027487";"O,O-Diethyl chlorothiophosphate";"O,O-Diethyl phosphorochloridothioate";"C4H10ClO2PS";"CCOP(Cl)(=S)OCC";"InChI=1S/C4H10ClO2PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3";"KMJJJTCKNZYTEY-UHFFFAOYSA-N";"188.61";"187.9827654";"2.15";"5.9";"N/A";"3.28";"0.63";"-0.02";"0.0811"
655;655;"25265-71-8";"DTXSID0027856";"Dipropylene glycol";"-";"-";"CCC(O)OC(CC)O";"-";"-";"-";"-";"N/A";"2";"1.42";"1.64";"0.66";"0.06";"0.1689"
656;656;"25265-77-4";"DTXSID5027857";"2,2,4-Trimethyl-1,3-pentanediol monoisobutyrate";"-";"C12H24O3";"CC(C)C(C(C)(C)COC(=O)C(C)C)O";"-";"-";"216.32";"-";"1.83";"4.66";"3.58";"4.28";"0.7";"0.04";"0"
657;657;"2530-83-8";"DTXSID5027489";"Trimethoxy[3-(oxiran-2-ylmethoxy)propyl]silane";"Trimethoxy{3-[(oxiran-2-yl)methoxy]propyl}silane";"C9H20O5Si";"CO[Si](CCCOCC1CO1)(OC)OC";"InChI=1/C9H20O5Si/c1-10-15(11-2,12-3)6-4-5-13-7-9-8-14-9/h9H,4-8H2,1-3H3";"BPSIOYPQMFLKFR-UHFFFAOYSA-N";"236.339";"236.1080003";"0.99";"N/A";"N/A";"N/A";"0.59";"0.41";"0.1019"
658;658;"2530-85-0";"DTXSID3029237";"3-(Trimethoxysilyl)propyl methacrylate";"3-(Trimethoxysilyl)propyl 2-methylprop-2-enoate";"C10H20O5Si";"CO[Si](CCCOC(=O)C(C)=C)(OC)OC";"InChI=1S/C10H20O5Si/c1-9(2)10(11)15-7-6-8-16(12-3,13-4)14-5/h1,6-8H2,2-5H3";"XDLMVUHYZWKMMD-UHFFFAOYSA-N";"248.35";"248.1080003";"1.02";"N/A";"N/A";"N/A";"0.6";"0.19";"0.0687"
659;659;"2530-87-2";"DTXSID4027490";"(3-Chloropropyl)trimethoxysilane";"(3-Chloropropyl)(trimethoxy)silane";"C6H15ClO3Si";"CO[Si](CCCCl)(OC)OC";"InChI=1S/C6H15ClO3Si/c1-8-11(9-2,10-3)6-4-5-7/h4-6H2,1-3H3";"OXYZDRAJMHGSMW-UHFFFAOYSA-N";"198.72";"198.0478986";"1.47";"N/A";"N/A";"N/A";"0.67";"0.25";"0.0801"
660;660;"25311-71-1";"DTXSID8032417";"Isofenphos";"Propan-2-yl 2-({ethoxy[(propan-2-yl)amino]phosphorothioyl}oxy)benzoate";"C15H24NO4PS";"CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C";"InChI=1/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22)";"HOQADATXFBOEGG-UHFFFAOYSA-N";"345.39";"345.1163664";"4.21";"7.53";"N/A";"N/A";"0.69";"0.19";"0.2354"
661;661;"25321-09-9";"DTXSID0027858";"Diisopropylbenzene";"-";"C12H18";"CC(C)C1=CC=CC=C1C(C)C";"-";"-";"162.27";"-";"N/A";"5.07";"4.02";"4.58";"0.72";"N/A";"0.044"
662;662;"25340-17-4";"DTXSID4027866";"Diethylbenzene";"-";"CH3CH2(C6H4)CH2CH3";"CCC1=CC=CC=C1CC";"-";"-";"134.22";"-";"N/A";"4.52";"3.75";"4.42";"0.41";"N/A";"0"
663;663;"25360-10-5";"DTXSID4027868";"tert-Nonanethiol";"-";"C9H20S";"CCCCCCC(C)(C)S";"-";"-";"160.32";"-";"1.46";"5.09";"N/A";"4.97";"0.64";"0.21";"0.1111"
664;664;"25377-73-5";"DTXSID8027870";"3-(Dodecenyl)dihydro-2,5-furandione";"-";"C16H26O3";"CCCCCCCCCCC=CC1CC(=O)OC1=O";"-";"-";"266.38";"-";"2.02";"N/A";"N/A";"N/A";"0.67";"0.26";"0.1899"
665;665;"25448-25-3";"DTXSID3027873";"Isodecyl phosphite";"-";"C30H63O3P";"CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C";"-";"-";"502.8";"-";"N/A";"N/A";"N/A";"N/A";"0.3";"0.1";"-"
666;666;"25496-72-4";"DTXSID3027875";"Glyceryl monooleate";"-";"C21H40O4";"CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O";"-";"-";"356.5";"-";"N/A";"4.88";"5.65";"5.38";"0.37";"0.18";"0.2088"
667;667;"25498-49-1";"DTXSID2029329";"Tripropylene glycol monomethyl ether";"-";"C10H22O4";"CC(CO)OCC(C)OCC(C)OC";"-";"-";"206.28";"-";"N/A";"2.78";"2.49";"1.99";"0.27";"0.14";"0.0991"
668;668;"25550-98-5";"DTXSID3027877";"Diisodecylphenyl phosphite";"-";"C26H47O3P";"CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OC1=CC=CC=C1";"-";"-";"438.6";"-";"N/A";"N/A";"N/A";"N/A";"0.42";"0.02";"0.1811"
669;669;"25564-22-1";"DTXSID6029331";"2-Pentyl-2-cyclopenten-1-one";"2-Pentylcyclopent-2-en-1-one";"C10H16O";"CCCCCC1=CCCC1=O";"InChI=1S/C10H16O/c1-2-3-4-6-9-7-5-8-10(9)11/h7H,2-6,8H2,1H3";"ILHZVKAXFCDFMT-UHFFFAOYSA-N";"152.237";"152.1201151";"1.84";"4.19";"4.57";"4.15";"0.88";"0.09";"0.1501"
670;670;"25584-83-2";"DTXSID8027878";"Hydroxypropyl acrylate";"-";"C6H10O3";"C=CC(=O)OCCCO";"-";"-";"130.14";"-";"N/A";"N/A";"3.45";"4.38";"0.65";"0.09";"0.1261"
671;671;"25620-58-0";"DTXSID2044894";"Trimethylhexane-1,6-diamine";"-";"C9H22N2";"CC(CCCCN)C(C)(C)N";"-";"-";"158.28";"-";"N/A";"4.58";"4.03";"3.32";"0.59";"0.26";"0.0659"
672;672;"2579-20-6";"DTXSID4041238";"1,3-Cyclohexanedimethanamine";"(Cyclohexane-1,3-diyl)dimethanamine";"C8H18N2";"NCC1CCCC(CN)C1";"InChI=1/C8H18N2/c9-5-7-2-1-3-8(4-7)6-10/h7-8H,1-6,9-10H2";"QLBRROYTTDFLDX-UHFFFAOYSA-N";"158.28";"142.1469986";"2.21";"4.7";"2.99";"2.79";"0.55";"N/A";"0.1168"
673;673;"25899-50-7";"DTXSID2027884";"(2Z)-2-Pentenenitrile";"(2Z)-Pent-2-enenitrile";"C5H7N";"CCC=CC#N";"InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3-";"ISBHMJZRKAFTGE-ARJAWSKDSA-N";"81.118";"81.05784923";"N/A";"3.58";"2.3";"3.46";"0.29";"0";"0.0205"
674;674;"25956-17-6";"DTXSID4024436";"Allura Red C.I.16035";"Disodium 6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate";"C18H14N2Na2O8S2";"COC1=C(C=C(C)C(=C1)S(O)(=O)=O)N=NC1=C(O)C=CC2=CC(=CC=C12)S(O)(=O)=O";"InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-19+;;";"CEZCCHQBSQPRMU-LLIZZRELSA-L";"496.42";"495.9986963";"N/A";"N/A";"N/A";"N/A";"0.77";"0.61";"0.2574"
675;675;"25973-55-1";"DTXSID2027886";"2-(2H-Benzotriazol-2-yl)-4,6-bis(1,1-dimethylpropyl)phenol";"2-(2H-Benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol";"C22H29N3O";"CCC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C(=C1)C(C)(C)CC";"InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3";"ZMWRRFHBXARRRT-UHFFFAOYSA-N";"351.494";"351.2310626";"N/A";"5.59";"N/A";"6.56";"0.45";"0";"0.0554"
676;676;"26040-51-7";"DTXSID7027887";"Bis(2-ethylhexyl) tetrabromophthalate";"Bis(2-ethylhexyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate";"C24H34Br4O4";"CCCCC(CC)COC(=O)C1=C(Br)C(Br)=C(Br)C(Br)=C1C(=O)OCC(CC)CCCC";"InChI=1/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3";"UUEDINPOVKWVAZ-UHFFFAOYSA-N";"706.148";"701.919062";"N/A";"7.51";"7.61";"8.42";"N/A";"0.35";"0.1389"
677;677;"26172-55-4";"DTXSID9034286";"5-Chloro-2-methyl-3(2H)-isothiazolone";"5-Chloro-2-methyl-1,2-thiazol-3(2H)-one";"C4H4ClNOS";"CN1SC(Cl)=CC1=O";"InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3";"DHNRXBZYEKSXIM-UHFFFAOYSA-N";"149.59";"148.9702126";"N/A";"4.26";"N/A";"3.68";"0.81";"0.92";"0.1875"
678;678;"26225-79-6";"DTXSID8034580";"Ethofumesate";"2-Ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate";"C13H18O5S";"CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C";"InChI=1/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3";"IRCMYGHHKLLGHV-UHFFFAOYSA-N";"286.34";"286.0874949";"2.4";"5.07";"3.8";"4.02";"1";"0.67";"0.234"
680;680;"26266-58-0";"DTXSID6027892";"Sorbitan trioleate";"-";"C60H108O8";"CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCC\C=C/CCCCCCCC";"-";"-";"957.5052";"-";"N/A";"N/A";"N/A";"N/A";"N/A";"0.02";"-"
681;681;"2627-95-4";"DTXSID7038810";"Divinyltetramethyldisiloxane";"1,3-Diethenyl-1,1,3,3-tetramethyldisiloxane";"C8H18OSi2";"C[Si](C)(O[Si](C)(C)C=C)C=C";"InChI=1S/C8H18OSi2/c1-7-10(3,4)9-11(5,6)8-2/h7-8H,1-2H2,3-6H3";"BITPLIXHRASDQB-UHFFFAOYSA-N";"186.401";"186.0896183";"N/A";"N/A";"N/A";"N/A";"0.88";"-0.04";"0.0744"
682;682;"2634-33-5";"DTXSID5032523";"1,2-Benzisothiazolin-3-one";"1,2-Benzothiazol-3(2H)-one";"C7H5NOS";"O=C1NSC2=C1C=CC=C2";"InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)";"DMSMPAJRVJJAGA-UHFFFAOYSA-N";"151.18";"151.009185";"2.17";"3.41";"N/A";"4.03";"0.55";"0";"0.3098"
683;683;"26444-49-5";"DTXSID3024861";"Cresyl diphenyl phosphate";"-";"-";"CC1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3";"-";"-";"-";"-";"N/A";"6.65";"4.63";"5.95";"0.58";"0.17";"0.1737"
684;684;"26447-10-9";"DTXSID1027899";"Ammonium xylene sulfonate";"-";"C8H13NO3S";"Cc1ccc(c(C)c1)S(=O)(=O)(=O)";"-";"-";"203.26";"-";;;;;;;"0.1318"
685;685;"26447-40-5";"DTXSID3027900";"Diphenylmethanediisocyanate";"-";"C15H10N2O2";"C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O";"-";"-";"250.25";"-";"1.44";"N/A";"N/A";"6.05";"0.79";"N/A";"-"
686;686;"26471-62-5";"DTXSID0024341";"Toluene diisocyanate";"-";"C9H6N2O2";"CC1=C(C=C(C=C1)N=C=O)N=C=O";"-";"-";"174.16";"-";"1.48";"N/A";"N/A";"3.02";"0.53";"1";"0.0754"
687;687;"26472-00-4";"DTXSID3027902";"Methylcyclopentadiene dimer";"-";"C12H16";"CC1=CC2C3CC(C2C1)C=C3C";"-";"-";"160.25";"-";"N/A";"5.4";"4.2";"4.87";"0.71";"N/A";"0.1186"
688;688;"26544-38-7";"DTXSID8027905";"(Tetrapropenyl)succinic anhydride";"-";"C16H26O3";"CC(C)CC(C)CC(C)C=C(C)C1CC(=O)OC1=O";"-";"-";"266.38";"-";"N/A";"N/A";"N/A";"N/A";"0.8";"0.11";"0.0958"
689;689;"26750-50-5";"DTXSID0051942";"Bis(vinylsulphonylmethyl) ether";"{[(Ethenesulfonyl)methoxy]methanesulfonyl}ethene";"C6H10O5S2";"C=CS(=O)(=O)COCS(=O)(=O)C=C";"InChI=1S/C6H10O5S2/c1-3-12(7,8)5-11-6-13(9,10)4-2/h3-4H,1-2,5-6H2";"KAMCBFNNGGVPPW-UHFFFAOYSA-N";"226.26";"225.9969658";"3.66";"N/A";"N/A";"N/A";"0.18";"0.9";"-"
690;690;"26761-40-0";"DTXSID4025082";"Diisodecyl phthalate";"-";"-";"CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C";"-";"-";"-";"-";"0.84";"5.77";"6.95";"7.07";"0.6";"0";"0.1521"
691;691;"26780-96-1";"DTXSID5025071";"1,2-Dihydro-2,2,4-trimethylquinoline, polymer";"-";"C12H15N";"CC1=CC(NC2=CC=CC=C12)(C)C";"-";"-";"173.25";"-";"1.94";"4.72";"N/A";"4.47";"0.52";"0";"0.0944"
692;692;"2687-25-4";"DTXSID4027494";"2,3-Diaminotoluene";"3-Methylbenzene-1,2-diamine";"C7H10N2";"CC1=C(N)C(N)=CC=C1";"InChI=1S/C7H10N2/c1-5-3-2-4-6(8)7(5)9/h2-4H,8-9H2,1H3";"AXNUJYHFQHQZBE-UHFFFAOYSA-N";"122.171";"122.0843983";"N/A";"4.63";"2.8";"3.02";"0.68";"1";"0.3027"
693;693;"2687-94-7";"DTXSID4036435";"1-Octyl-2-pyrrolidone";"1-Octylpyrrolidin-2-one";"C12H23NO";"CCCCCCCCN1CCCC1=O";"InChI=1S/C12H23NO/c1-2-3-4-5-6-7-10-13-11-8-9-12(13)14/h2-11H2,1H3";"WPPOGHDFAVQKLN-UHFFFAOYSA-N";"197.322";"197.1779644";"1.98";"4.46";"4.01";"4.76";"0.56";"0.2";"0.1939"
694;694;"26896-20-8";"DTXSID7027916";"Neodecanoic acid";"-";"C10H20O2";"CC(C)(C)CCCCCC(=O)O";"-";"-";"172.26?";"-";"N/A";"4.03";"3.32";"4.14";"0.65";"-0.02";"0.1855"
695;695;"26896-48-0";"DTXSID9044900";"Tricyclodecanedimethanol";"(Octahydro-1H-4,7-methanoindene-1,5-diyl)dimethanol";"C12H20O2";"OCC1CCC2C3CC(CC3CO)C12";"InChI=1/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2";"OTLDLKLSNZMTTA-UHFFFAOYSA-N";"196.29";"196.1463299";"N/A";"N/A";"2.95";"3.91";"0.69";"0.28";"0.0238"
696;696;"27138-31-4";"DTXSID6027921";"Di(propylene glycol) dibenzoate";"Oxydi(propane-1,2-diyl) dibenzoate";"C20H22O5";"CC(COCC(C)OC(=O)C1=CC=CC=C1)OC(=O)C1=CC=CC=C1";"InChI=1/C20H22O5/c1-15(24-19(21)17-9-5-3-6-10-17)13-23-14-16(2)25-20(22)18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3";"IZYUWBATGXUSIK-UHFFFAOYSA-N";"342.391";"342.1467238";"N/A";"4.83";"4.95";"5.33";"0.62";"-0.02";"0.1658"
697;697;"27176-87-0";"DTXSID6027923";"Dodecylbenzenesulfonic acid";"-";"-";"CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O";"-";"-";"-";"-";"N/A";"N/A";"N/A";"6.14";"0.91";"0.33";"0.345"
698;698;"27178-16-1";"DTXSID1027924";"Diisodecyl hexanedioate";"-";"C26H50O4";"CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C";"-";"-";"426.7";"-";"1.32";"5.89";"6.9";"6.65";"0.36";"0.2";"0.1133"
699;699;"27193-86-8";"DTXSID1027926";"Dodecylphenol";"-";"C18H30O";"CCCCCCCCCCCCC1=CC=CC=C1O";"-";"-";"262.4";"-";"N/A";"5.93";"6.18";"6.49";"0.62";"-0.11";"0.2769"
700;700;"27247-96-7";"DTXSID1027928";"2-Ethylhexyl nitrate";"2-Ethylhexyl nitrate";"C8H17NO3";"CCCCC(CC)CON(=O)=O";"InChI=1/C8H17NO3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3";"NKRVGWFEFKCZAP-UHFFFAOYSA-N";"175.228";"175.1208434";"N/A";"3.74";"N/A";"4.49";"0.83";"0.37";"0.1261"
701;701;"27344-41-8";"DTXSID6036467";"Disodium 4,4'-bis(2-sulfostyryl)biphenyl";"Disodium 2,2'-[[1,1'-biphenyl]-4,4'-diyldi(ethene-2,1-diyl)]di(benzene-1-sulfonate)";"C28H20Na2O6S2";"OS(=O)(=O)C1=CC=CC=C1C=CC1=CC=C(C=C1)C1=CC=C(C=CC2=CC=CC=C2S(O)(=O)=O)C=C1";"InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2";"PMPJQLCPEQFEJW-UHFFFAOYSA-L";"562.56";"562.0496693";"N/A";"N/A";"N/A";"N/A";"1.16";"N/A";"0.2509"
702;702;"2752-17-2";"DTXSID7041914";"2,2'-Oxybis(ethylamine)";"2,2'-Oxydi(ethan-1-amine)";"C4H12N2O";"NCCOCCN";"InChI=1S/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2";"GXVUZYLYWKWJIM-UHFFFAOYSA-N";"104.153";"104.094963";"N/A";"3";"1.74";"1.69";"0.27";"0.38";"0.03"
703;703;"27554-26-3";"DTXSID0027933";"Diisooctyl phthalate";"-";"C24H38O4";"CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C";"-";"-";"390.6";"-";"1.25";"5.22";"6.68";"5.96";"0.75";"0";"0.1006"
704;704;"2768-2-7";"DTXSID2029240";"Vinyltrimethoxysilane";"Ethenyl(trimethoxy)silane";"C5H12O3Si";"CO[Si](OC)(OC)C=C";"InChI=1S/C5H12O3Si/c1-5-9(6-2,7-3)8-4/h5H,1H2,2-4H3";"NKSJNEHGWDZZQF-UHFFFAOYSA-N";"148.233";"148.0555708";"1.32";"N/A";"N/A";"N/A";"0.66";"-0.02";"0.058"
705;705;"2772-45-4";"DTXSID7029241";"2,4-Bis(1-methyl-1-phenylethyl)phenol";"2,4-Bis(2-phenylpropan-2-yl)phenol";"C24H26O";"CC(C)(C1=CC=CC=C1)C1=CC(=C(O)C=C1)C(C)(C)C1=CC=CC=C1";"InChI=1S/C24H26O/c1-23(2,18-11-7-5-8-12-18)20-15-16-22(25)21(17-20)24(3,4)19-13-9-6-10-14-19/h5-17,25H,1-4H3";"FMUYQRFTLHAARI-UHFFFAOYSA-N";"330.471";"330.1983655";"N/A";"5.67";"6.22";"6.03";"0.74";"0.07";"0.3618"
706;706;"2778-42-9";"DTXSID4027498";"1,3-Bis(2-isocyanato-2-propyl)benzene";"1,3-Bis(2-isocyanatopropan-2-yl)benzene";"C14H16N2O2";"CC(C)(N=C=O)C1=CC(=CC=C1)C(C)(C)N=C=O";"InChI=1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3";"AZYRZNIYJDKRHO-UHFFFAOYSA-N";"244.294";"244.1211778";"1.73";"N/A";"N/A";"N/A";"0.72";"N/A";"0.1377"
707;707;"2781-11-5";"DTXSID2029242";"Diethyl (N,N-bis(2-hydroxyethyl)amino)methanephosphonate";"Diethyl {[bis(2-hydroxyethyl)amino]methyl}phosphonate";"C9H22NO5P";"CCOP(=O)(CN(CCO)CCO)OCC";"InChI=1S/C9H22NO5P/c1-3-14-16(13,15-4-2)9-10(5-7-11)6-8-12/h11-12H,3-9H2,1-2H3";"CCJKFLLIJCGHMO-UHFFFAOYSA-N";"255.251";"255.1235598";"N/A";"5.63";"2";"2.52";"0.33";"0.16";"0.0105"
708;708;"27813-02-1";"DTXSID5027936";"Hydroxypropyl methacrylate";"-";"C7H12O3";"CC(COC(=O)C(=C)C)O";"-";"-";"144.17";"-";"1.11";"N/A";"2.09";"3.63";"0.86";"0.11";"0.0354"
709;709;"2783-94-0";"DTXSID6021456";"FD&C Yellow 6";"Disodium 6-hydroxy-5-[(E)-(4-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate";"C16H10N2Na2O7S2";"OC1=CC=C2C=C(C=CC2=C1N=NC1=CC=C(C=C1)S(O)(=O)=O)S(O)(=O)=O";"InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2";"OIQPTROHQCGFEF-UHFFFAOYSA-L";"452.36";"451.9724816";"N/A";"N/A";"N/A";"N/A";"0.9";"0.49";"0.1664"
710;710;"280-57-9";"DTXSID0022016";"1,4-Diazabicyclo[2.2.2]octane";"1,4-Diazabicyclo[2.2.2]octane";"C6H12N2";"C1CN2CCN1CC2";"InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2";"IMNIMPAHZVJRPE-UHFFFAOYSA-N";"112.176";"112.1000484";"1.82";"3.01";"2.19";"1.81";"0.48";"0";"0.0553"
711;711;"2807-30-9";"DTXSID1027500";"2-Propoxyethanol";"2-Propoxyethan-1-ol";"C5H12O2";"CCCOCCO";"InChI=1S/C5H12O2/c1-2-4-7-5-3-6/h6H,2-5H2,1H3";"YEYKMVJDLWJFOA-UHFFFAOYSA-N";"104.149";"104.0837296";"1.53";"2.16";"1.5";"1.97";"0.33";"-0.07";"0.0506"
712;712;"2825-82-3";"DTXSID2029244";"Octahydro-exo-4,7-methano-1H-indene";"(3aR,4S,7R,7aS)-Octahydro-1H-4,7-methanoindene";"C10H16";"[H]C12CCC([H])(C1)C1CCCC21";"InChI=1/C10H16/c1-2-9-7-4-5-8(6-7)10(9)3-1/h7-10H,1-6H2/t7-,8+,9+,10-";"LPSXSORODABQKT-FIRGSJFUSA-N";"136.238";"136.1252005";"N/A";"3.87";"3.68";"4.08";"0.74";"N/A";"0.0338"
713;713;"2855-13-2";"DTXSID6027503";"Isophorone diamine";"3-(Aminomethyl)-3,5,5-trimethylcyclohexan-1-amine";"C10H22N2";"CC1(C)CC(N)CC(C)(CN)C1";"InChI=1/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3";"RNLHGQLZWXBQNY-UHFFFAOYSA-N";"170.3";"170.1782987";"N/A";"4.87";"3.46";"3.09";"0.83";"0";"0.025"
714;714;"28553-12-0";"DTXSID4022521";"Diisononyl phthalate";"-";"-";"CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C";"-";"-";"-";"-";"N/A";"5.52";"7.14";"6.52";"0.61";"0";"0.0547"
715;715;"2867-47-2";"DTXSID1027504";"2-(Dimethylamino)ethyl methacrylate";"2-(Dimethylamino)ethyl 2-methylprop-2-enoate";"C8H15NO2";"CN(C)CCOC(=O)C(C)=C";"InChI=1S/C8H15NO2/c1-7(2)8(10)11-6-5-9(3)4/h1,5-6H2,2-4H3";"JKNCOURZONDCGV-UHFFFAOYSA-N";"157.213";"157.1102787";"1.95";"N/A";"2.63";"3.41";"0.89";"1";"0.0541"
716;716;"28768-32-3";"DTXSID0042248";"4,4'-Methylenebis(N,N-diglycidylaniline)";"4,4'-Methylenebis{N,N-bis[(oxiran-2-yl)methyl]aniline}";"C25H30N2O4";"C(C1CO1)N(CC1CO1)C1=CC=C(CC2=CC=C(C=C2)N(CC2CO2)CC2CO2)C=C1";"InChI=1/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2";"FAUAZXVRLVIARB-UHFFFAOYSA-N";"422.525";"422.2205575";"N/A";"5.62";"N/A";"N/A";"0.7";"N/A";"0.2257"
717;717;"28777-98-2";"DTXSID9027948";"Dihydro-3-(octadecenyl)-2,5-furandione";"-";"C22H38O3";"CCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O";"-";"-";"350.5";"-";"N/A";"N/A";"N/A";"N/A";"0.46";"0.26";"0.0721"
718;718;"288-32-4";"DTXSID2029616";"Imidazole";"1H-Imidazole";"C3H4N2";"N1C=CN=C1";"InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)";"RAXXELZNTBOGNW-UHFFFAOYSA-N";"68.079";"68.03744814";"2.49";"2.25";"2";"2.04";"0.6";"0";"0.0516"
719;719;"288-88-0";"DTXSID6027131";"1H-1,2,4-Triazole";"1H-1,2,4-Triazole";"C2H3N3";"N1C=NC=N1";"InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)";"NSPMIYGKQJPBQR-UHFFFAOYSA-N";"69.067";"69.03269711";"1.6";"N/A";"1.58";"N/A";"0.57";"N/A";"0.2335"
720;720;"2893-78-9";"DTXSID3024994";"Sodium dichloroisocyanurate";"Sodium 3,5-dichloro-2,4,6-trioxo-1,3,5-triazinan-1-ide";"C3Cl2N3NaO3";"ClN1C(=O)NC(=O)N(Cl)C1=O";"InChI=1S/C3HCl2N3O3.Na/c4-7-1(9)6-2(10)8(5)3(7)11;/h(H,6,9,10);/q;+1/p-1";"MSFGZHUJTJBYFA-UHFFFAOYSA-M";"219.94";"218.9214406";"2.23";"N/A";"N/A";"N/A";"0.58";"0";"0.0444"
721;721;"28961-43-5";"DTXSID3027950";"Trimethylolpropane ethoxylate triacrylate";"-";"C21H32O9";"CCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)COCCOC(=O)C=C";"-";"-";"428.5";"-";"N/A";"N/A";"N/A";"N/A";"0.51";"0.48";"0.1684"
722;722;"29122-68-7";"DTXSID2022628";"Atenolol";"2-(4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetamide";"C14H22N2O3";"CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1";"InChI=1/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)";"METKIMKYRPQLGS-UHFFFAOYSA-N";"266.341";"266.1630426";"N/A";"3.9";"3.47";"3.67";"0.51";"0";"0.1637"
723;723;"2921-88-2";"DTXSID4020458";"Chlorpyrifos";"O,O-Diethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate";"C9H11Cl3NO3PS";"CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl";"InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3";"SBPBAQFWLVIOKP-UHFFFAOYSA-N";"350.57";"348.9262845";"3.63";"8.85";"N/A";"6.36";"0.59";"0";"0.271"
724;724;"29232-93-7";"DTXSID0024266";"Pirimiphos-methyl";"O-[2-(Diethylamino)-6-methylpyrimidin-4-yl] O,O-dimethyl phosphorothioate";"C11H20N3O3PS";"CCN(CC)C1=NC(OP(=S)(OC)OC)=CC(C)=N1";"InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3";"QHOQHJPRIBSPCY-UHFFFAOYSA-N";"305.33";"305.0962997";"2.39";"9.14";"N/A";"5.09";"0.62";"0.35";"0.2679"
725;725;"2935-90-2";"DTXSID6027509";"3-Mercaptopropionic acid methyl ester";"Methyl 3-sulfanylpropanoate";"C4H8O2S";"COC(=O)CCS";"InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3";"LDTLDBDUBGAEDT-UHFFFAOYSA-N";"120.17";"120.0245007";"N/A";"4.41";"3.63";"2.88";"0.81";"0.77";"0.019"
726;726;"29385-43-1";"DTXSID0026171";"Tolyltriazole";"-";"C7H7N3";"CC1=CC=CC2=NNN=C12";"-";"-";"133.15";"-";"N/A";"N/A";"N/A";"N/A";"0.67";"0.54";"0.0501"
727;727;"29387-86-8";"DTXSID6029755";"1,2-Propanediol monobutyl ether";"-";"C7H16O2";"CCCCOC(CC)O";"-";"-";"132.2";"-";"N/A";"2.81";"2.61";"2.97";"0.88";"0.03";"0.0637"
728;728;"2941-64-2";"DTXSID6025278";"S-Ethyl chlorothioformic acid";"S-Ethyl carbonochloridothioate";"C3H5ClOS";"CCSC(Cl)=O";"InChI=1S/C3H5ClOS/c1-2-6-3(4)5/h2H2,1H3";"QCMHWZUFWLOOGI-UHFFFAOYSA-N";"124.58";"123.9749637";"N/A";"N/A";"N/A";"N/A";"0.53";"0";"0.0471"
729;729;"2943-75-1";"DTXSID2029246";"Triethoxyoctylsilane";"Triethoxy(octyl)silane";"C14H32O3Si";"CCCCCCCC[Si](OCC)(OCC)OCC";"InChI=1S/C14H32O3Si/c1-5-9-10-11-12-13-14-18(15-6-2,16-7-3)17-8-4/h5-14H2,1-4H3";"MSRJTTSHWYDFIU-UHFFFAOYSA-N";"276.492";"276.2120714";"1.5";"N/A";"N/A";"N/A";"0.23";"0.12";"0.1765"
730;730;"29450-45-1";"DTXSID5034698";"MCPA-2-ethylhexyl";"2-Ethylhexyl (4-chloro-2-methylphenoxy)acetate";"C17H25ClO3";"CCCCC(CC)COC(=O)COC1=C(C)C=C(Cl)C=C1";"InChI=1/C17H25ClO3/c1-4-6-7-14(5-2)11-21-17(19)12-20-16-9-8-15(18)10-13(16)3/h8-10,14H,4-7,11-12H2,1-3H3";"IDGRPSMONFWWEK-UHFFFAOYSA-N";"312.83";"312.1492224";"N/A";"4.98";"5.7";"5.5";"0.43";"-0.05";"0.2005"
731;731;"294-62-2";"DTXSID9021552";"Cyclododecane";"Cyclododecane";"C12H24";"C1CCCCCCCCCCC1";"InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2";"DDTBPAQBQHZRDW-UHFFFAOYSA-N";"168.324";"168.1878008";"N/A";"4.6";"4.87";"5.35";"0.71";"N/A";"0.0628"
732;732;"2948-46-1";"DTXSID7029247";"1,4-Bis(2-hydroxy-2-propyl)benzene";"2,2'-(1,4-Phenylene)di(propan-2-ol)";"C12H18O2";"CC(C)(O)C1=CC=C(C=C1)C(C)(C)O";"InChI=1S/C12H18O2/c1-11(2,13)9-5-7-10(8-6-9)12(3,4)14/h5-8,13-14H,1-4H3";"LEARFTRDZQQTDN-UHFFFAOYSA-N";"194.274";"194.1306798";"N/A";"3.91";"3.3";"3.64";"0.57";"-0.02";"0.0476"
733;733;"29590-42-9";"DTXSID8027955";"Isooctyl acrylate";"-";"C11H20O2";"CC(C)CCCCCOC(=O)C=C";"-";"-";"184.27";"-";"N/A";"N/A";"4.41";"5.96";"0.57";"0";"0.0321"
734;734;"29761-21-5";"DTXSID3025465";"Isodecyl diphenyl phosphate";"-";"-";"CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2";"-";"-";"-";"-";"N/A";"7.1";"5.28";"6.8";"0.63";"0";"0.1559"
735;735;"298-00-0";"DTXSID1020855";"Methyl parathion";"O,O-Dimethyl O-(4-nitrophenyl) phosphorothioate";"C8H10NO5PS";"COP(=S)(OC)OC1=CC=C(C=C1)N(=O)=O";"InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3";"RLBIQVVOMOPOHC-UHFFFAOYSA-N";"263.2";"263.0017306";"4.64";"7.34";"N/A";"4.51";"0.68";"1";"0.2702"
736;736;"298-07-7";"DTXSID1027134";"Bis(2-ethylhexyl) phosphate";"Bis(2-ethylhexyl) hydrogen phosphate";"C16H35O4P";"CCCCC(CC)COP(O)(=O)OCC(CC)CCCC";"InChI=1/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)";"SEGLCEQVOFDUPX-UHFFFAOYSA-N";"322.426";"322.2272966";"1.83";"6.69";"N/A";"6.24";"0.75";"0.02";"0.2726"
737;737;"298-46-4";"DTXSID4022731";"Carbamazepine";"5H-Dibenzo[b,f]azepine-5-carboxamide";"C15H12N2O";"NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2";"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)";"FFGPTBGBLSHEPO-UHFFFAOYSA-N";"236.274";"236.094963";"2.08";"4.23";"N/A";"N/A";"0.79";"0.43";"0.1483"
738;738;"29911-27-1";"DTXSID3033276";"Butyl dipropasol solvent";"1-[(1-Propoxypropan-2-yl)oxy]propan-2-ol";"C9H20O3";"CCCOCC(C)OCC(C)O";"InChI=1/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3";"WEZPLQKRXDBPEP-UHFFFAOYSA-N";"176.256";"176.1412445";"2.07";"2.49";"2.5";"2.33";"0.62";"-0.04";"0.0482"
739;739;"29911-28-2";"DTXSID8027959";"1-[(1-Butoxy-2-propanyl)oxy]-2-propanol";"1-[(1-Butoxypropan-2-yl)oxy]propan-2-ol";"C10H22O3";"CCCCOCC(C)OCC(C)O";"InChI=1/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3";"CUVLMZNMSPJDON-UHFFFAOYSA-N";"190.283";"190.1568946";"2.11";"2.86";"2.69";"2.98";"0.49";"0.11";"0.0676"
740;740;"29964-84-9";"DTXSID8025466";"Isodecyl methacrylate";"-";"-";"CC(C)CCCCCCCOC(=O)C(=C)C";"-";"-";"-";"-";"N/A";"N/A";"4.67";"5.65";"0.46";"0";"0.0326"
741;741;"2996-92-1";"DTXSID5040700";"Trimethoxyphenylsilane";"Trimethoxy(phenyl)silane";"C9H14O3Si";"CO[Si](OC)(OC)C1=CC=CC=C1";"InChI=1S/C9H14O3Si/c1-10-13(11-2,12-3)9-7-5-4-6-8-9/h4-8H,1-3H3";"ZNOCGWVLWPVKAO-UHFFFAOYSA-N";"198.293";"198.0712208";"N/A";"N/A";"N/A";"N/A";"0.82";"N/A";"0.1147"
742;742;"301-02-0";"DTXSID6027137";"(9Z)-Octadec-9-enamide";"(9Z)-Octadec-9-enamide";"C18H35NO";"CCCCCCCCC=CCCCCCCCC(N)=O";"InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-";"FATBGEAMYMYZAF-KTKRTIGZSA-N";"281.484";"281.2718648";"N/A";"5.39";"5.67";"6.61";"0.51";"0.03";"0.1145"
743;743;"3030-47-5";"DTXSID7029249";"1,1,4,7,7-Pentamethyldiethylenetriamine";"N~1~-[2-(Dimethylamino)ethyl]-N~1~,N~2~,N~2~-trimethylethane-1,2-diamine";"C9H23N3";"CN(C)CCN(C)CCN(C)C";"InChI=1S/C9H23N3/c1-10(2)6-8-12(5)9-7-11(3)4/h6-9H2,1-5H3";"UKODFQOELJFMII-UHFFFAOYSA-N";"173.304";"173.1891978";"2.11";"3.86";"2.33";"2.14";"0.61";"-0.11";"0.0543"
744;744;"3033-62-3";"DTXSID5027512";"Bis[2-(dimethylamino)ethyl]ether";"2,2'-Oxybis(N,N-dimethylethan-1-amine)";"C8H20N2O";"CN(C)CCOCCN(C)C";"InChI=1S/C8H20N2O/c1-9(2)5-7-11-8-6-10(3)4/h5-8H2,1-4H3";"GTEXIOINCJRBIO-UHFFFAOYSA-N";"160.261";"160.1575633";"2.45";"3.44";"2.12";"2.27";"0.54";"-0.05";"0.0182"
745;745;"3033-77-0";"DTXSID1044643";"Glycidyl trimethylammonium chloride";"N,N,N-Trimethyl(oxiran-2-yl)methanaminium chloride";"C6H14ClNO";"C[N+](C)(C)CC1CO1";"InChI=1/C6H14NO.ClH/c1-7(2,3)4-6-5-8-6;/h6H,4-5H2,1-3H3;1H/q+1;/p-1";"PUVAFTRIIUSGLK-UHFFFAOYSA-M";"151.63";"151.0763918";"N/A";"N/A";"N/A";"N/A";"0.71";"0.47";"0.1047"
746;746;"3039-83-6";"DTXSID0027513";"Sodium ethenesulfonate";"Sodium ethenesulfonate";"C2H3NaO3S";"OS(=O)(=O)C=C";"InChI=1S/C2H4O3S.Na/c1-2-6(3,4)5;/h2H,1H2,(H,3,4,5);/q;+1/p-1";"BWYYYTVSBPRQCN-UHFFFAOYSA-M";"130.09";"129.9700594";"N/A";"N/A";"N/A";"N/A";"1.05";"0.28";"0.0148"
747;747;"30399-84-9";"DTXSID2027963";"Isooctadecanoic acid";"-";"C18H36O2";"CC(C)CCCCCCCCCCCCCCC(=O)O";"-";"-";"284.5";"-";"N/A";"5.15";"5.97";"5.67";"0.66";"-0.12";"0.1974"
748;748;"3048-64-4";"DTXSID6029250";"5-Vinyl-2-norbornene";"5-Ethenylbicyclo[2.2.1]hept-2-ene";"C9H12";"C=CC1CC2CC1C=C2";"InChI=1/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7-9H,1,5-6H2";"INYHZQLKOKTDAI-UHFFFAOYSA-N";"120.195";"120.0939004";"1.44";"3.9";"3.9";"4.36";"0.59";"0";"0.0328"
749;749;"3048-65-5";"DTXSID0027515";"3a,4,7,7a-Tetrahydroindene";"3a,4,7,7a-Tetrahydro-1H-indene";"C9H12";"C1C=CC2CC=CCC12";"InChI=1/C9H12/c1-2-5-9-7-3-6-8(9)4-1/h1-3,6,8-9H,4-5,7H2";"UFERIGCCDYCZLN-UHFFFAOYSA-N";"120.195";"120.0939004";"1.54";"3.91";"3.73";"4.15";"0.63";"N/A";"0.0313"
750;750;"3068-76-6";"DTXSID6044648";"N-[3-(Trimethoxysilyl)propyl]aniline";"N-[3-(Trimethoxysilyl)propyl]aniline";"C12H21NO3Si";"CO[Si](CCCNC1=CC=CC=C1)(OC)OC";"InChI=1S/C12H21NO3Si/c1-14-17(15-2,16-3)11-7-10-13-12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3";"KBJFYLLAMSZSOG-UHFFFAOYSA-N";"255.389";"255.1290701";"N/A";"N/A";"N/A";"N/A";"0.63";"0.26";"0.027"
751;751;"3085-30-1";"DTXSID5027518";"Aluminum n-butoxide";"Aluminium tributan-1-olate";"C12H27AlO3";"CCCCO[Al](OCCCC)OCCCC";"InChI=1S/3C4H9O.Al/c3*1-2-3-4-5;/h3*2-4H2,1H3;/q3*-1;+3";"MYWQGROTKMBNKN-UHFFFAOYSA-N";"246.327";"246.1775582";;;;;;;"0.026"
752;752;"3089-11-0";"DTXSID9027520";"Hexa(methoxymethyl)melamine";"N~2~,N~2~,N~4~,N~4~,N~6~,N~6~-Hexakis(methoxymethyl)-1,3,5-triazine-2,4,6-triamine";"C15H30N6O6";"COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC";"InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3";"BNCADMBVWNPPIZ-UHFFFAOYSA-N";"390.441";"390.2226827";"N/A";"5.07";"N/A";"2.73";"1.24";"0.42";"0.0864"
753;753;"31138-65-5";"DTXSID7027966";"Monosodium D-glucoheptonate";"Sodium D-glycero-D-gulo-heptonate";"C7H13NaO8";"OCC(O)C(O)C(O)C(O)C(O)C(O)=O";"InChI=1S/C7H14O8.Na/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2-6,8-13H,1H2,(H,14,15);/q;+1/p-1/t2-,3-,4+,5-,6?;/m1./s1";"FMYOMWCQJXWGEN-BMZZJELJSA-M";"248.163";"248.0508117";"N/A";"1.18";"-0.13";"1.82";"0.23";"0.07";"0.0123"
754;754;"3120-74-9";"DTXSID0051996";"3-Methyl-4-(methylthio)phenol";"3-Methyl-4-(methylsulfanyl)phenol";"C8H10OS";"CSC1=C(C)C=C(O)C=C1";"InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3";"VKALYYFVKBXHTF-UHFFFAOYSA-N";"154.23";"154.0452361";"1.66";"4.48";"3.39";"3.9";"0.45";"0.24";"0.1559"
755;755;"3147-75-9";"DTXSID9027522";"Octrizole";"2-(2H-Benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol";"C20H25N3O";"CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1";"InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3";"IYAZLDLPUNDVAG-UHFFFAOYSA-N";"323.44";"323.1997624";"N/A";"5.43";"N/A";"6.23";"0.5";"0.18";"0.1506"
757;757;"3173-53-3";"DTXSID8025464";"Isocyanatocyclohexane";"Isocyanatocyclohexane";"C7H11NO";"O=C=NC1CCCCC1";"InChI=1S/C7H11NO/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2";"KQWGXHWJMSMDJJ-UHFFFAOYSA-N";"125.171";"125.084064";"N/A";"N/A";"N/A";"N/A";"0.48";"0";"0.0607"
758;758;"3173-72-6";"DTXSID8040145";"1,5-Naphthalene diisocyanate";"1,5-Diisocyanatonaphthalene";"C12H6N2O2";"O=C=NC1=CC=CC2=C(C=CC=C12)N=C=O";"InChI=1S/C12H6N2O2/c15-7-13-11-5-1-3-9-10(11)4-2-6-12(9)14-8-16/h1-6H";"SBJCUZQNHOLYMD-UHFFFAOYSA-N";"210.192";"210.0429274";"N/A";"N/A";"N/A";"5.05";"0.71";"0";"0.0849"
759;759;"31906-04-4";"DTXSID1027970";"4-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde";"4-(4-Hydroxy-4-methylpentyl)cyclohex-3-ene-1-carbaldehyde";"C13H22O2";"CC(C)(O)CCCC1=CCC(CC1)C=O";"InChI=1/C13H22O2/c1-13(2,15)9-3-4-11-5-7-12(10-14)8-6-11/h5,10,12,15H,3-4,6-9H2,1-2H3";"ORMHZBNNECIKOH-UHFFFAOYSA-N";"210.317";"210.1619799";"1.81";"4.2";"4.92";"4.8";"0.63";"0.41";"0.054"
760;760;"3194-55-6";"DTXSID4027527";"1,2,5,6,9,10-Hexabromocyclododecane";"1,2,5,6,9,10-Hexabromocyclododecane";"C12H18Br6";"BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br";"InChI=1/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2";"DEIGXXQKDWULML-UHFFFAOYSA-N";"641.7";"635.650879";"N/A";"6.76";"N/A";"8.2";"N/A";"0.76";"0.2706"
761;761;"3209-22-1";"DTXSID8024997";"2,3-Dichloronitrobenzene";"1,2-Dichloro-3-nitrobenzene";"C6H3Cl2NO2";"[O-][N+](=O)C1=CC=CC(Cl)=C1Cl";"InChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H";"CMVQZRLQEOAYSW-UHFFFAOYSA-N";"192";"190.9540837";"N/A";"4.62";"4.07";"4.31";"0.16";"0";"0.0334"
762;762;"32210-23-4";"DTXSID1027974";"4-tert-Butylcyclohexyl acetate";"4-tert-Butylcyclohexyl acetate";"C12H22O2";"CC(=O)OC1CCC(CC1)C(C)(C)C";"InChI=1S/C12H22O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h10-11H,5-8H2,1-4H3";"MBZRJSQZCBXRGK-UHFFFAOYSA-N";"198.306";"198.1619799";"1.6";"4.82";"3.91";"4.48";"0.62";"0.03";"0.0236"
763;763;"32360-05-7";"DTXSID6027975";"Stearyl methacrylate";"Octadecyl 2-methylprop-2-enoate";"C22H42O2";"CCCCCCCCCCCCCCCCCCOC(=O)C(C)=C";"InChI=1S/C22H42O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h2,4-20H2,1,3H3";"HMZGPNHSPWNGEP-UHFFFAOYSA-N";"338.576";"338.3184806";"N/A";"N/A";"6.85";"7.42";"0.47";"0.08";"0.0272"
764;764;"32388-55-9";"DTXSID4029353";"Acetyl cedrene";"1-(Cedr-8-en-9-yl)ethan-1-one";"C17H26O";"[H]C12CC3(CC(C(C)=O)=C1C)C(C)CCC3C2(C)C";"InChI=1S/C17H26O/c1-10-6-7-15-16(4,5)14-9-17(10,15)8-13(11(14)2)12(3)18/h10,14-15H,6-9H2,1-5H3/t10-,14+,15+,17+/m1/s1";"YBUIAJZFOGJGLJ-SWRJLBSHSA-N";"246.394";"246.1983655";"N/A";"5.43";"4.81";"5.03";"0.49";"-0.13";"0.1899"
765;765;"32534-81-9";"DTXSID2024246";"Pentabromodiphenyl ether";"-";"-";"C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br";"-";"-";"-";"-";"N/A";"7.02";"6.58";"6.95";"N/A";"0.03";"0.047"
766;766;"32536-52-0";"DTXSID8024236";"Octabromodiphenyl ether";"-";"-";"C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=CC(=C(C(=C2Br)Br)Br)Br";"-";"-";"-";"-";"N/A";"8.44";"N/A";"8.48";"N/A";"0.01";"0.0509"
767;767;"3268-49-3";"DTXSID9027528";"3-(Methylthio)propanal";"3-(Methylsulfanyl)propanal";"C4H8OS";"CSCCC=O";"InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3";"CLUWOWRTHNNBBU-UHFFFAOYSA-N";"104.17";"104.0295861";"2.17";"2.9";"N/A";"3.57";"0.26";"0";"0.1525"
768;768;"3282-30-2";"DTXSID4027529";"2,2-Dimethylpropanoyl chloride";"2,2-Dimethylpropanoyl chloride";"C5H9ClO";"CC(C)(C)C(Cl)=O";"InChI=1S/C5H9ClO/c1-5(2,3)4(6)7/h1-3H3";"JVSFQJZRHXAUGT-UHFFFAOYSA-N";"120.58";"120.0341926";"N/A";"2.58";"N/A";"3.37";"0.67";"0.7";"0.0353"
769;769;"328-84-7";"DTXSID5027142";"1,2-Dichloro-4-(trifluoromethyl)benzene";"1,2-Dichloro-4-(trifluoromethyl)benzene";"C7H3Cl2F3";"FC(F)(F)C1=CC=C(Cl)C(Cl)=C1";"InChI=1S/C7H3Cl2F3/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H";"XILPLWOGHPSJBK-UHFFFAOYSA-N";"215";"213.95639";"1.87";"4.44";"3.76";"4.73";"0.38";"-0.11";"0.0689"
770;770;"329-01-1";"DTXSID0027143";"3-(Trifluoromethyl)phenyl isocyanate";"1-Isocyanato-3-(trifluoromethyl)benzene";"C8H4F3NO";"FC(F)(F)C1=CC(=CC=C1)N=C=O";"InChI=1S/C8H4F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4H";"SXJYSIBLFGQAND-UHFFFAOYSA-N";"187.121";"187.0244982";"2.28";"N/A";"N/A";"4.63";"0.55";"0.65";"0.0995"
771;771;"3290-92-4";"DTXSID3027530";"Trimethylolpropane trimethacrylate";"2,2-Bis{[(2-methylprop-2-enoyl)oxy]methyl}butyl 2-methylprop-2-enoate (non-preferred name)";"C18H26O6";"CCC(COC(=O)C(C)=C)(COC(=O)C(C)=C)COC(=O)C(C)=C";"InChI=1S/C18H26O6/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7/h2,4,6,8-11H2,1,3,5,7H3";"OKKRPWIIYQTPQF-UHFFFAOYSA-N";"338.4";"338.1729386";"1.75";"N/A";"N/A";"5.58";"0.66";"1";"0.1782"
772;772;"3296-90-0";"DTXSID9020164";"Pentaerythritol dibromide";"2,2-Bis(bromomethyl)propane-1,3-diol";"C5H10Br2O2";"OCC(CO)(CBr)CBr";"InChI=1S/C5H10Br2O2/c6-1-5(2-7,3-8)4-9/h8-9H,1-4H2";"CHUGKEQJSLOLHL-UHFFFAOYSA-N";"261.941";"259.904756";"2.14";"3.8";"3.46";"3.42";"N/A";"1";"0.0265"
773;773;"3302-10-1";"DTXSID6029254";"3,5,5-Trimethylhexanoic acid";"3,5,5-Trimethylhexanoic acid";"C9H18O2";"CC(CC(O)=O)CC(C)(C)C";"InChI=1/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)";"OILUAKBAMVLXGF-UHFFFAOYSA-N";"158.241";"158.1306798";"N/A";"3.31";"3.03";"3.74";"0.95";"0.12";"0.0173"
774;774;"330-54-1";"DTXSID0020446";"Diuron";"N'-(3,4-Dichlorophenyl)-N,N-dimethylurea";"C9H10Cl2N2O";"CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1";"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)";"XMTQQYYKAHVGBJ-UHFFFAOYSA-N";"233.09";"232.0170184";"2.36";"4.75";"N/A";"4.21";"0.76";"1";"0.1378"
775;775;"330-55-2";"DTXSID2024163";"Linuron";"N'-(3,4-Dichlorophenyl)-N-methoxy-N-methylurea";"C9H10Cl2N2O2";"CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1";"InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)";"XKJMBINCVNINCA-UHFFFAOYSA-N";"249.09";"248.011933";"2.34";"N/A";"N/A";"N/A";"0.57";"1";"0.2984"
776;776;"3319-31-1";"DTXSID9026265";"Tris(2-ethylhexyl) trimellitate";"Tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate";"C33H54O6";"CCCCC(CC)COC(=O)C1=CC=C(C(=O)OCC(CC)CCCC)C(=C1)C(=O)OCC(CC)CCCC";"InChI=1/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3";"KRADHMIOFJQKEZ-UHFFFAOYSA-N";"546.789";"546.3920395";"N/A";"5.9";"7.54";"8.04";"0.99";"0.11";"0.1129"
777;777;"3327-22-8";"DTXSID3027534";"Dextrosil";"3-Chloro-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride";"C6H15Cl2NO";"C[N+](C)(C)CC(O)CCl";"InChI=1/C6H15ClNO.ClH/c1-8(2,3)5-6(9)4-7;/h6,9H,4-5H2,1-3H3;1H/q+1;/p-1";"CSPHGSFZFWKVDL-UHFFFAOYSA-M";"188.09";"187.0530695";"N/A";"N/A";"N/A";"N/A";"0.86";"N/A";"0.036"
778;778;"33286-22-5";"DTXSID8040147";"Diltiazem hydrochloride";"(2S,3S)-5-[2-(Dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate--hydrogen chloride (1/1)";"C22H27ClN2O4S";"COC1=CC=C(C=C1)C1SC2=CC=CC=C2N(CCN(C)C)C(=O)C1OC(C)=O";"InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H/t20-,21+;/m1./s1";"HDRXZJPWHTXQRI-BHDTVMLSSA-N";"450.98";"450.1380062";"N/A";"5.26";"4.97";"6.13";"0.91";"0.46";"-"
779;779;"333-41-5";"DTXSID9020407";"Diazinon";"O,O-Diethyl O-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl] phosphorothioate";"C12H21N2O3PS";"CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C";"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3";"FHIVAFMUCKRCQO-UHFFFAOYSA-N";"304.34";"304.1010507";"3.66";"8.56";"N/A";"4.81";"0.61";"0";"0.2363"
780;780;"334-48-5";"DTXSID9021554";"Decanoic acid";"Decanoic acid";"C10H20O2";"CCCCCCCCCC(O)=O";"InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)";"GHVNFZFCNZKVNT-UHFFFAOYSA-N";"172.268";"172.1463299";"N/A";"3.54";"3.51";"4.67";"0.7";"0";"0.2679"
781;781;"33509-43-2";"DTXSID0027981";"4-Amino-6-tert-butyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one";"4-Amino-6-tert-butyl-3-sulfanylidene-3,4-dihydro-1,2,4-triazin-5(2H)-one";"C7H12N4OS";"CC(C)(C)C1N=NC(=S)N(N)C1=O";"InChI=1S/C7H12N4OS/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)";"OFKAVNQBCRJBJE-UHFFFAOYSA-N";"200.26";"200.0731822";"N/A";"5.89";"N/A";"N/A";"0.97";"0.18";"0.029"
782;782;"33703-08-1";"DTXSID5027982";"Hexanedioic acid, diisononyl ester";"-";"C24H46O4";"CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C";"-";"-";"398.6";"-";"N/A";"5.74";"6.38";"6.24";"0.38";"0";"0.1017"
783;783;"3386-33-2";"DTXSID3027536";"Octadecyl chloride";"1-Chlorooctadecane";"C18H37Cl";"CCCCCCCCCCCCCCCCCCCl";"InChI=1S/C18H37Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-18H2,1H3";"VUQPJRPDRDVQMN-UHFFFAOYSA-N";"288.94";"288.2583789";"N/A";"5.92";"6.75";"6.4";"0.19";"-0.06";"0.0667"
784;784;"34123-59-6";"DTXSID1042077";"Isoproturon";"N,N-Dimethyl-N'-[4-(propan-2-yl)phenyl]urea";"C12H18N2O";"CC(C)C1=CC=C(NC(=O)N(C)C)C=C1";"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)";"PUIYMUZLKQOUOZ-UHFFFAOYSA-N";"206.289";"206.1419132";"2.05";"4.24";"N/A";"3.86";"0.89";"0.1";"0.0427"
785;785;"34256-82-1";"DTXSID8023848";"Acetochlor";"2-Chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide";"C14H20ClNO2";"CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C";"InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3";"VTNQPKFIQCLBDU-UHFFFAOYSA-N";"269.77";"269.1182566";"2.55";"4.65";"4.51";"4.64";"0.64";"0";"0.2288"
786;786;"3452-97-9";"DTXSID7029661";"3,5,5-Trimethyl-1-hexanol";"3,5,5-Trimethylhexan-1-ol";"C9H20O";"CC(CCO)CC(C)(C)C";"InChI=1/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3";"BODRLKRKPXBDBN-UHFFFAOYSA-N";"144.258";"144.1514153";"N/A";"3.32";"3.19";"3.68";"0.84";"0.17";"0.0619"
787;787;"34590-94-8";"DTXSID0027983";"Dipropylene glycol monomethyl ether";"-";"C7H16O3";"CCC(O)OCCCOC";"-";"-";"148.2";"-";"1.46";"2.44";"2.04";"1.97";"0.83";"0.05";"0.0274"
788;788;"34885-03-5";"DTXSID9041813";"4-Methylcyclohexanemethanol";"(4-Methylcyclohexyl)methanol";"C8H16O";"CC1CCC(CO)CC1";"InChI=1S/C8H16O/c1-7-2-4-8(6-9)5-3-7/h7-9H,2-6H2,1H3";"OSINZLLLLCUKJH-UHFFFAOYSA-N";"128.215";"128.1201151";"N/A";"3.35";"2.88";"3.52";"0.71";"0.31";"0.0552"
789;789;"35256-85-0";"DTXSID5041691";"Butam";"N-Benzyl-2,2-dimethyl-N-(propan-2-yl)propanamide";"C15H23NO";"CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C";"InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3";"RJKCKKDSSSRYCB-UHFFFAOYSA-N";"233.355";"233.1779644";"1.59";"5.38";"3.61";"4.37";"0.72";"0.1";"0.263"
790;790;"3542-36-7";"DTXSID2029662";"Dichloro(dioctyl)stannane";"Dichloro(dioctyl)stannane";"C16H34Cl2Sn";"CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC";"InChI=1S/2C8H17.2ClH.Sn/c2*1-3-5-7-8-6-4-2;;;/h2*1,3-8H2,2H3;2*1H;/q;;;;+2/p-2";"SBOSGIJGEHWBKV-UHFFFAOYSA-L";"416.06";"416.105958";"N/A";"N/A";"N/A";"N/A";"0.19";"0.12";"0.1121"
791;791;"354-58-5";"DTXSID5027148";"1,1,1-Trichloro-2,2,2-trifluoroethane";"1,1,1-Trichloro-2,2,2-trifluoroethane";"C2Cl3F3";"FC(F)(F)C(Cl)(Cl)Cl";"InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8";"BOSAWIQFTJIYIS-UHFFFAOYSA-N";"187.37";"185.9017676";"N/A";"4.45";"N/A";"3.54";"0.74";"-0.02";"0.0263"
792;792;"3547-33-9";"DTXSID6032516";"2-Hydroxyethyl octyl sulfide";"2-(Octylsulfanyl)ethan-1-ol";"C10H22OS";"CCCCCCCCSCCO";"InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3";"KXPXKNBDCUOENF-UHFFFAOYSA-N";"190.35";"190.1391365";"1.35";"4";"N/A";"4.98";"0.46";"0.03";"0.1876"
793;793;"3586-14-9";"DTXSID8027537";"1-Methyl-3-phenoxybenzene";"1-Methyl-3-phenoxybenzene";"C13H12O";"CC1=CC=CC(OC2=CC=CC=C2)=C1";"InChI=1S/C13H12O/c1-11-6-5-9-13(10-11)14-12-7-3-2-4-8-12/h2-10H,1H3";"UDONPJKEOAWFGI-UHFFFAOYSA-N";"184.238";"184.088815";"N/A";"4.99";"4.41";"4.78";"0.32";"0.25";"0.0609"
794;794;"3622-84-2";"DTXSID7027540";"N-Butylbenzenesulfonamide";"N-Butylbenzenesulfonamide";"C10H15NO2S";"CCCCNS(=O)(=O)C1=CC=CC=C1";"InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3";"IPRJXAGUEGOFGG-UHFFFAOYSA-N";"213.3";"213.0823499";"2.02";"N/A";"N/A";"N/A";"0.92";"-0.03";"0.2035"
795;795;"3634-83-1";"DTXSID5038919";"1,3-Bis(isocyanatomethyl)benzene";"1,3-Bis(isocyanatomethyl)benzene";"C10H8N2O2";"O=C=NCC1=CC(CN=C=O)=CC=C1";"InChI=1S/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2";"RTTZISZSHSCFRH-UHFFFAOYSA-N";"188.186";"188.0585775";"1.55";"N/A";"N/A";"N/A";"0.66";"N/A";"0.0695"
796;796;"36443-68-2";"DTXSID0044236";"Triethylene glycol bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propionate";"[(Ethane-1,2-diyl)bis(oxy)ethane-2,1-diyl] bis[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate]";"C34H50O8";"CC1=CC(CCC(=O)OCCOCCOCCOC(=O)CCC2=CC(C)=C(O)C(=C2)C(C)(C)C)=CC(=C1O)C(C)(C)C";"InChI=1S/C34H50O8/c1-23-19-25(21-27(31(23)37)33(3,4)5)9-11-29(35)41-17-15-39-13-14-40-16-18-42-30(36)12-10-26-20-24(2)32(38)28(22-26)34(6,7)8/h19-22,37-38H,9-18H2,1-8H3";"QSRJVOOOWGXUDY-UHFFFAOYSA-N";"586.766";"586.3505686";"N/A";"6.26";"N/A";"7.25";"0.85";"-0.03";"0.1362"
797;797;"3648-20-2";"DTXSID7025215";"Diundecyl phthalate";"Diundecyl benzene-1,2-dicarboxylate";"C30H50O4";"CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC";"InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3";"QQVHEQUEHCEAKS-UHFFFAOYSA-N";"474.726";"474.3709101";"N/A";"5.8";"7.18";"7.68";"0.58";"0";"0.0199"
798;798;"3648-21-3";"DTXSID8040779";"Diheptyl phthalate";"Diheptyl benzene-1,2-dicarboxylate";"C22H34O4";"CCCCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCCCCCCC";"InChI=1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3";"JQCXWCOOWVGKMT-UHFFFAOYSA-N";"362.51";"362.2457096";"N/A";"5.14";"6.37";"6";"0.45";"-0.01";"0.0607"
799;799;"366-18-7";"DTXSID9040635";"2,2'-Bipyridine";"2,2'-Bipyridine";"C10H8N2";"C1=CC=C(N=C1)C1=CC=CC=N1";"InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H";"ROFVEXUMMXZLPA-UHFFFAOYSA-N";"156.188";"156.0687483";"3.19";"4.09";"3.13";"3.82";"0.54";"0.69";"0.0969"
800;800;"36631-30-8";"DTXSID3047180";"Triisodecyl trimellitate";"-";"C39H66O6";"CC(C)CCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C";"-";"-";"630.9";"-";"N/A";"6.5";"8.33";"8.38";"N/A";"0.06";"0.1475"
801;801;"36653-82-4";"DTXSID4027991";"1-Hexadecanol";"Hexadecan-1-ol";"C16H34O";"CCCCCCCCCCCCCCCCO";"InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3";"BXWNKGSJHAJOGX-UHFFFAOYSA-N";"242.447";"242.2609657";"1.69";"4.97";"5.66";"6.1";"0.38";"-0.05";"0.1345"
802;802;"36727-29-4";"DTXSID0049284";"3,5,5-Trimethylhexanoyl chloride";"3,5,5-Trimethylhexanoyl chloride";"C9H17ClO";"CC(CC(Cl)=O)CC(C)(C)C";"InChI=1/C9H17ClO/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3";"GEKPNPPFAYJZRD-UHFFFAOYSA-N";"176.68";"176.0967929";"N/A";"3.77";"N/A";"4.29";"0.79";"0.6";"0.0969"
803;803;"36734-19-7";"DTXSID3024154";"Iprodione";"3-(3,5-Dichlorophenyl)-2,4-dioxo-N-(propan-2-yl)imidazolidine-1-carboxamide";"C13H13Cl2N3O3";"CC(C)NC(=O)N1CC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1";"InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)";"ONUFESLQCSAYKA-UHFFFAOYSA-N";"330.17";"329.0333967";"1.98";"4.57";"N/A";"4.47";"1.17";"0.08";"0.2268"
804;804;"3699-54-5";"DTXSID0029260";"Hydroxyethyl imidazolidinone";"1-(2-Hydroxyethyl)imidazolidin-2-one";"C5H10N2O2";"OCCN1CCNC1=O";"InChI=1S/C5H10N2O2/c8-4-3-7-2-1-6-5(7)9/h8H,1-4H2,(H,6,9)";"HBAIZGPCSAAFSU-UHFFFAOYSA-N";"130.147";"130.0742276";"N/A";"2.64";"N/A";"1.44";"0.72";"0.28";"0.0362"
805;805;"3709-43-1";"DTXSID7027542";"Disodium 4,4'-dinitro-2,2'-stilbenedisulfonate";"Disodium 2,2'-(ethene-1,2-diyl)bis(5-nitrobenzene-1-sulfonate)";"C14H8N2Na2O10S2";"OS(=O)(=O)C1=CC(=CC=C1C=CC1=CC=C(C=C1S(O)(=O)=O)N(=O)=O)N(=O)=O";"InChI=1S/C14H10N2O10S2.2Na/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;;/h1-8H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2";"SDCDTWFAOKXZHD-UHFFFAOYSA-L";"474.32";"473.9415754";"1.53";"N/A";"N/A";"8.03";"1.11";"0.36";"0.1185"
806;806;"37143-54-7";"DTXSID4029359";"1-Methoxy-2-propylamine";"1-Methoxypropan-2-amine";"C4H11NO";"COCC(C)N";"InChI=1/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3";"NXMXETCTWNXSFG-UHFFFAOYSA-N";"89.138";"89.08406398";"N/A";"2.64";"2.17";"1.83";"0.62";"0";"0.0499"
807;807;"3724-65-0";"DTXSID7027544";"2-Butenoic acid";"But-2-enoic acid";"C4H6O2";"CC=CC(O)=O";"InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)";"LDHQCZJRKDOVOX-UHFFFAOYSA-N";"86.09";"86.03677943";"1.94";"3.09";"2.46";"3.16";"0.72";"0.35";"0.0524"
808;808;"3748-13-8";"DTXSID7027546";"1,3-Diisopropenylbenzene";"1,3-Di(prop-1-en-2-yl)benzene";"C12H14";"CC(=C)C1=CC(=CC=C1)C(C)=C";"InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3";"IBVPVTPPYGGAEL-UHFFFAOYSA-N";"158.244";"158.1095505";"N/A";"5.21";"N/A";"4.79";"0.76";"N/A";"0.0549"
809;809;"37764-25-3";"DTXSID4027997";"Dichlormid";"2,2-Dichloro-N,N-di(prop-2-en-1-yl)acetamide";"C8H11Cl2NO";"ClC(Cl)C(=O)N(CC=C)CC=C";"InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2";"YRMLFORXOOIJDR-UHFFFAOYSA-N";"208.08";"207.0217694";"2.02";"4.58";"N/A";"4.27";"0.82";"0.59";"0.076"
810;810;"38103-06-9";"DTXSID3028001";"2,2-Bis(4-(3,4-dicarboxyphenoxy)phenyl)propane dianhydride";"5,5'-{Propane-2,2-diylbis[(4,1-phenylene)oxy]}di(2-benzofuran-1,3-dione)";"C31H20O8";"CC(C)(C1=CC=C(OC2=CC3=C(C=C2)C(=O)OC3=O)C=C1)C1=CC=C(OC2=CC3=C(C=C2)C(=O)OC3=O)C=C1";"InChI=1S/C31H20O8/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33/h3-16H,1-2H3";"MQAHXEQUBNDFGI-UHFFFAOYSA-N";"520.493";"520.1158176";"N/A";"N/A";"N/A";"N/A";"0.92";"0.29";"0.024"
811;811;"3811-73-2";"DTXSID3042390";"Sodium (2-pyridylthio)-N-oxide";"Sodium 1-oxo-1lambda~5~-pyridine-2-thiolate";"C5H4NNaOS";"[O-][N+]1=C(S)C=CC=C1";"InChI=1S/C5H5NOS.Na/c7-6-4-2-1-3-5(6)8;/h1-4,8H;/q;+1/p-1";"WNGMMIYXPIAYOB-UHFFFAOYSA-M";"149.14";"148.9911292";"N/A";"N/A";"N/A";"N/A";"0.65";"N/A";"0.3466"
812;812;"383-63-1";"DTXSID8041959";"Ethyl trifluoroacetate";"Ethyl trifluoroacetate";"C4H5F3O2";"CCOC(=O)C(F)(F)F";"InChI=1S/C4H5F3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3";"STSCVKRWJPWALQ-UHFFFAOYSA-N";"142.077";"142.0241639";"N/A";"3.08";"N/A";"1.15";"0.21";"0.59";"0.027"
813;813;"3844-45-9";"DTXSID2020189";"FD&C Blue No. 1";"Disodium 2-{(Z)-(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)[(4Z)-4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene]methyl}benzene-1-sulfonate";"C37H34N2Na2O9S3";"CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC=CC(=C1)S(O)(=O)=O)C1=C(C=CC=C1)S(O)(=O)=O";"InChI=1S/C37H36N2O9S3.2Na/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);;/q;2*+1/p-2";"SGHZXLIDFTYFHQ-UHFFFAOYSA-L";"792.84";"792.1221828";"N/A";"N/A";"N/A";"N/A";"N/A";"0.33";"0.1937"
814;814;"3852-9-3";"DTXSID3052060";"Methyl 3-methoxypropionate";"Methyl 3-methoxypropanoate";"C5H10O3";"COCCC(=O)OC";"InChI=1S/C5H10O3/c1-7-4-3-5(6)8-2/h3-4H2,1-2H3";"BDJSOPWXYLFTNW-UHFFFAOYSA-N";"118.132";"118.0629942";"N/A";"2.61";"1.65";"2.42";"0.38";"0.09";"0.0173"
815;815;"3896-11-5";"DTXSID9036438";"Bumetrizole";"2-tert-Butyl-6-(5-chloro-2H-benzotriazol-2-yl)-4-methylphenol";"C17H18ClN3O";"CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C";"InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3";"OCWYEMOEOGEQAN-UHFFFAOYSA-N";"315.8";"315.1138399";"N/A";"5.34";"N/A";"5.94";"0.5";"0.7";"0.2037"
817;817;"393-75-9";"DTXSID8024781";"2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene";"2-Chloro-1,3-dinitro-5-(trifluoromethyl)benzene";"C7H2ClF3N2O4";"[O-][N+](=O)C1=CC(=CC(=C1Cl)N(=O)=O)C(F)(F)F";"InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H";"HFHAVERNVFNSHL-UHFFFAOYSA-N";"270.55";"269.9655187";"2.46";"4.97";"4.38";"5.75";"0.91";"0";"0.0982"
818;818;"39515-51-0";"DTXSID3028005";"3-Phenoxybenzaldehyde";"3-Phenoxybenzaldehyde";"C13H10O2";"O=CC1=CC(OC2=CC=CC=C2)=CC=C1";"InChI=1S/C13H10O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-10H";"MRLGCTNJRREZHZ-UHFFFAOYSA-N";"198.221";"198.0680796";"2.21";"4.69";"4.35";"4.92";"0.51";"0.24";"0.1513"
819;819;"3965-55-7";"DTXSID6027551";"Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate";"Sodium 3,5-bis(methoxycarbonyl)benzene-1-sulfonate";"C10H9NaO7S";"COC(=O)C1=CC(=CC(=C1)C(=O)OC)S(O)(=O)=O";"InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1";"LLHSEQCZSNZLRI-UHFFFAOYSA-M";"296.22";"295.9966681";"N/A";"N/A";"N/A";"4.22";"1.05";"0.4";"0.016"
820;820;"40601-76-1";"DTXSID8028008";"Cyanox CY 1790";"1,3,5-Tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione";"C42H57N3O6";"CC1=CC(=C(O)C(C)=C1CN1C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C(=O)N(CC2=C(C)C(O)=C(C=C2C)C(C)(C)C)C1=O)C(C)(C)C";"InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3";"XYXJKPCGSGVSBO-UHFFFAOYSA-N";"699.933";"699.4247366";"N/A";"7.61";"N/A";"N/A";"N/A";"0.14";"0.1284"
821;821;"4067-16-7";"DTXSID7025843";"Pentaethylenehexamine";"3,6,9,12-Tetraazatetradecane-1,14-diamine";"C10H28N6";"NCCNCCNCCNCCNCCN";"InChI=1S/C10H28N6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h13-16H,1-12H2";"LSHROXHEILXKHM-UHFFFAOYSA-N";"232.376";"232.2375449";"2.16";"1.28";"1.74";"1.71";"-0.04";"1";"-"
822;822;"4075-81-4";"DTXSID1027556";"Calcium propionate";"Calcium dipropanoate";"C6H10CaO4";"[Ca++].CCC([O-])=O.CCC([O-])=O";"InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2";"BCZXFFBUYPCTSJ-UHFFFAOYSA-L";"186.22";"186.0204997";;;;;;;"0.1218"
823;823;"4083-64-1";"DTXSID1027558";"p-Toluenesulphonyl isocyanate";"4-Methylbenzene-1-sulfonyl isocyanate";"C8H7NO3S";"CC1=CC=C(C=C1)S(=O)(=O)N=C=O";"InChI=1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3";"VLJQDHDVZJXNQL-UHFFFAOYSA-N";"197.21";"197.0146643";"1.95";"N/A";"N/A";"N/A";"0.58";"N/A";"0.0273"
824;824;"4098-71-9";"DTXSID0023826";"Isophorone diisocyanate";"5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane";"C12H18N2O2";"CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O";"InChI=1/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3";"NIMLQBUJDJZYEJ-UHFFFAOYSA-N";"222.288";"222.1368278";"1.66";"N/A";"N/A";"N/A";"0.79";"N/A";"0.2742"
825;825;"41317-15-1";"DTXSID3029364";"4-Methoxy-2-methyl-N-phenylaniline";"4-Methoxy-2-methyl-N-phenylaniline";"C14H15NO";"COC1=CC=C(NC2=CC=CC=C2)C(C)=C1";"InChI=1S/C14H15NO/c1-11-10-13(16-2)8-9-14(11)15-12-6-4-3-5-7-12/h3-10,15H,1-2H3";"CYMPUOGZUXAIMY-UHFFFAOYSA-N";"213.28";"213.1153641";"N/A";"4.55";"4.44";"4.77";"0.63";"0.33";"0.1995"
826;826;"4131-74-2";"DTXSID0027561";"Dimethyl 3,3'-thiodipropionate";"Dimethyl 3,3'-sulfanediyldipropanoate";"C8H14O4S";"COC(=O)CCSCCC(=O)OC";"InChI=1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3";"MYWWWNVEZBAKHR-UHFFFAOYSA-N";"206.26";"206.0612801";"N/A";"4.13";"N/A";"3.71";"0.5";"0.22";"0.1561"
827;827;"41394-05-2";"DTXSID7047568";"Metamitron";"4-Amino-3-methyl-6-phenyl-1,2,4-triazin-5(4H)-one";"C10H10N4O";"CC1=NN=C(C(=O)N1N)C1=CC=CC=C1";"InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3";"VHCNQEUWZYOAEV-UHFFFAOYSA-N";"202.217";"202.085461";"2.15";"3.87";"N/A";"N/A";"0.61";"0.68";"0.0528"
828;828;"41484-35-9";"DTXSID7028011";"Thioethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)";"Sulfanediyldi(ethane-2,1-diyl) bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate]";"C38H58O6S";"CC(C)(C)C1=CC(CCC(=O)OCCSCCOC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C";"InChI=1S/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3";"VFBJXXJYHWLXRM-UHFFFAOYSA-N";"642.94";"642.3954108";"2.01";"7.83";"N/A";"N/A";"0.47";"-0.06";"0.0949"
829;829;"41663-84-7";"DTXSID7028013";"N-Methyl-4-nitrophthalimide";"2-Methyl-5-nitro-1H-isoindole-1,3(2H)-dione";"C9H6N2O4";"CN1C(=O)C2=C(C=C(C=C2)N(=O)=O)C1=O";"InChI=1S/C9H6N2O4/c1-10-8(12)6-3-2-5(11(14)15)4-7(6)9(10)13/h2-4H,1H3";"JBCHWGTZAAZJKG-UHFFFAOYSA-N";"206.157";"206.0327567";"1.87";"3.37";"2.4";"4.07";"0.54";"0.76";"0.0557"
831;831;"4193-55-9";"DTXSID9044669";"C.I. Fluorescent Brightener 28, disodium salt";"Disodium 2,2'-[(E)-ethene-1,2-diyl]bis[5-({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzene-1-sulfonate]";"C40H42N12Na2O10S2";"OCCN(CCO)C1=NC(NC2=CC=C(C=CC3=CC=C(NC4=NC(NC5=CC=CC=C5)=NC(=N4)N(CCO)CCO)C=C3S(O)(=O)=O)C(=C2)S(O)(=O)=O)=NC(NC2=CC=CC=C2)=N1";"InChI=1S/C40H44N12O10S2.2Na/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56;;/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;/q;2*+1/p-2";"YJHDFAAFYNRKQE-UHFFFAOYSA-L";"960.95";"960.2383665";"N/A";"N/A";"N/A";"N/A";"N/A";"0.47";"-"
832;832;"420-04-2";"DTXSID9034490";"Cyanamide";"Cyanamide";"CH2N2";"NC#N";"InChI=1S/CH2N2/c2-1-3/h2H2";"XZMCDFZZKTWFGF-UHFFFAOYSA-N";"42.041";"42.02179807";"2.53";"2.74";"N/A";"N/A";"N/A";"N/A";"0.1181"
833;833;"42482-06-4";"DTXSID8041373";"2-Octen-1-ylsuccinic anhydride";"3-(Oct-2-en-1-yl)oxolane-2,5-dione";"C12H18O3";"CCCCCC=CCC1CC(=O)OC1=O";"InChI=1/C12H18O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h6-7,10H,2-5,8-9H2,1H3";"WSGFXVFLWVXTCJ-UHFFFAOYSA-N";"210.273";"210.1255944";"N/A";"N/A";"N/A";"N/A";"0.78";"0.28";"0.0235"
834;834;"4253-34-3";"DTXSID0027565";"Methylsilanetriyl triacetate";"Methylsilanetriyl triacetate";"C7H12O6Si";"CC(=O)O[Si](C)(OC(C)=O)OC(C)=O";"InChI=1S/C7H12O6Si/c1-5(8)11-14(4,12-6(2)9)13-7(3)10/h1-4H3";"TVJPBVNWVPUZBM-UHFFFAOYSA-N";"220.252";"220.0403146";"2.03";"N/A";"N/A";"N/A";"0.7";"0.21";"0.0841"
835;835;"42978-66-5";"DTXSID7028015";"Tripropylene glycol diacrylate";"1-{[1-({1-[(Prop-2-enoyl)oxy]propan-2-yl}oxy)propan-2-yl]oxy}propan-2-yl prop-2-enoate";"C15H24O6";"CC(COC(C)COC(=O)C=C)OCC(C)OC(=O)C=C";"InChI=1/C15H24O6/c1-6-14(16)20-9-12(4)18-8-11(3)19-10-13(5)21-15(17)7-2/h6-7,11-13H,1-2,8-10H2,3-5H3";"LJRSZGKUUZPHEB-UHFFFAOYSA-N";"300.351";"300.1572885";"N/A";"N/A";"3.91";"5.86";"0.36";"0.25";"0.2468"
836;836;"43121-43-3";"DTXSID3023897";"Triadimefon";"1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one";"C14H16ClN3O2";"CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1";"InChI=1/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3";"WURBVZBTWMNKQT-UHFFFAOYSA-N";"293.75";"293.0931045";"2.91";"4.36";"N/A";"4.5";"0.41";"0.24";"0.2474"
837;837;"4390-4-9";"DTXSID7052101";"2,2,4,4,6,8,8-Heptamethylnonane";"2,2,4,4,6,8,8-Heptamethylnonane";"C16H34";"CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C";"InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H3";"VCLJODPNBNEBKW-UHFFFAOYSA-N";"226.448";"226.2660511";"N/A";"6.81";"4.39";"4.79";"0.49";"N/A";"0.1768"
839;839;"4420-74-0";"DTXSID2044428";"3-Mercaptopropyltrimethoxysilane";"3-(Trimethoxysilyl)propane-1-thiol";"C6H16O3SSi";"CO[Si](CCCS)(OC)OC";"InChI=1S/C6H16O3SSi/c1-7-11(8-2,9-3)6-4-5-10/h10H,4-6H2,1-3H3";"UUEWCQRISZBELL-UHFFFAOYSA-N";"196.34";"196.0589421";"2.41";"N/A";"N/A";"N/A";"0.6";"0.83";"0.1016"
840;840;"4433-79-8";"DTXSID5029265";"4'-Chloro-2',5'-dimethoxyacetoacetanilide";"N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide";"C12H14ClNO4";"COC1=CC(NC(=O)CC(C)=O)=C(OC)C=C1Cl";"InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)";"MOUVJGIRLPZEES-UHFFFAOYSA-N";"271.7";"271.0611356";"N/A";"3.72";"3.58";"4.07";"0.87";"0.21";"0.0976"
841;841;"4454-5-1";"DTXSID9027570";"3,4-Dihydro-2-methoxy-2H-pyran";"2-Methoxy-3,4-dihydro-2H-pyran";"C6H10O2";"COC1CCC=CO1";"InChI=1/C6H10O2/c1-7-6-4-2-3-5-8-6/h3,5-6H,2,4H2,1H3";"XCYWUZHUTJDTGS-UHFFFAOYSA-N";"114.144";"114.0680796";"1.91";"3.08";"1.81";"1.8";"0.66";"0.16";"0.0511"
842;842;"4455-26-9";"DTXSID9042209";"N-Methyldioctylamine";"N-Methyl-N-octyloctan-1-amine";"C17H37N";"CCCCCCCCN(C)CCCCCCCC";"InChI=1S/C17H37N/c1-4-6-8-10-12-14-16-18(3)17-15-13-11-9-7-5-2/h4-17H2,1-3H3";"YJLYANLCNIKXMG-UHFFFAOYSA-N";"255.49";"255.2926002";"N/A";"5.19";"5.95";"5.92";"0";"0.16";"0.2092"
843;843;"4475-95-0";"DTXSID9027572";"2-Amino-2-methyl-butyronitrile";"2-Amino-2-methylbutanenitrile";"C5H10N2";"CCC(C)(N)C#N";"InChI=1/C5H10N2/c1-3-5(2,7)4-6/h3,7H2,1-2H3";"JCLSEQJEXYHVTC-UHFFFAOYSA-N";"98.149";"98.08439833";"3.12";"3.88";"1.85";"3.03";"0.75";"-0.04";"-"
844;844;"44992-01-0";"DTXSID2028016";"2-(Dimethylamino)ethyl acrylate methochloride";"N,N,N-Trimethyl-2-[(prop-2-enoyl)oxy]ethan-1-aminium chloride";"C8H16ClNO2";"C[N+](C)(C)CCOC(=O)C=C";"InChI=1S/C8H16NO2.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1";"FZGFBJMPSHGTRQ-UHFFFAOYSA-M";"193.67";"193.0869565";"N/A";"N/A";"N/A";"N/A";"0.77";"N/A";"0.0148"
845;845;"4553-62-2";"DTXSID4025612";"2-Methylpentanedinitrile";"2-Methylpentanedinitrile";"C6H8N2";"CC(CCC#N)C#N";"InChI=1/C6H8N2/c1-6(5-8)3-2-4-7/h6H,2-3H2,1H3";"FPPLREPCQJZDAQ-UHFFFAOYSA-N";"108.144";"108.0687483";"2.43";"4.68";"1.98";"3.4";"0.49";"1";"0.0794"
846;846;"460-00-4";"DTXSID4027153";"1-Bromo-4-fluorobenzene";"1-Bromo-4-fluorobenzene";"C6H4BrF";"FC1=CC=C(Br)C=C1";"InChI=1S/C6H4BrF/c7-5-1-3-6(8)4-2-5/h1-4H";"AITNMTXHTIIIBB-UHFFFAOYSA-N";"175";"173.948041";"1.81";"5.12";"3.11";"3.97";"N/A";"0.15";"0.1209"
847;847;"461-58-5";"DTXSID1020354";"Cyanoguanidine";"N-Cyanoguanidine";"C2H4N4";"NC(=N)NC#N";"InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)";"QGBSISYHAICWAH-UHFFFAOYSA-N";"84.082";"84.04359615";"N/A";"2.8";"N/A";"N/A";"N/A";"1";"0.0902"
848;848;"4638-3-3";"DTXSID1041261";"Allyl 3-chloro-2-hydroxypropyl ether";"1-Chloro-3-[(prop-2-en-1-yl)oxy]propan-2-ol";"C6H11ClO2";"OC(CCl)COCC=C";"InChI=1/C6H11ClO2/c1-2-3-9-5-6(8)4-7/h2,6,8H,1,3-5H2";"DLVRPVNJFWEIFV-UHFFFAOYSA-N";"150.6";"150.0447573";"N/A";"3.3";"2.81";"2.96";"0.67";"0.28";"0.126"
849;849;"4685-14-7";"DTXSID3034799";"Paraquat";"1,1'-Dimethyl-4,4'-bipyridin-1-ium";"C12H14N2";"C[N+]1=CC=C(C=C1)C1=CC=[N+](C)C=C1";"InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2";"INFDPOAKFNIJBF-UHFFFAOYSA-N";"186.257";"186.1146013";"N/A";"N/A";"N/A";"3.06";"0.35";"N/A";"-"
850;850;"4719-4-4";"DTXSID7025394";"Triazinetriethanol";"2,2',2''-(1,3,5-Triazinane-1,3,5-triyl)tri(ethan-1-ol)";"C9H21N3O3";"OCCN1CN(CCO)CN(CCO)C1";"InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2";"HUHGPYXAVBJSJV-UHFFFAOYSA-N";"219.285";"219.1582915";"2.46";"2.57";"0.58";"0.9";"N/A";"0.47";"0.0762"
851;851;"473-55-2";"DTXSID7025922";"Pinane";"2,6,6-Trimethylbicyclo[3.1.1]heptane";"C10H18";"CC1CCC2CC1C2(C)C";"InChI=1/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3";"XOKSLPVRUOBDEW-UHFFFAOYSA-N";"138.254";"138.1408506";"N/A";"4.17";"3.9";"5.12";"0.73";"0";"0.0296"
852;852;"4767-3-7";"DTXSID4027577";"3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid";"3-Hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid";"C5H10O4";"CC(CO)(CO)C(O)=O";"InChI=1S/C5H10O4/c1-5(2-6,3-7)4(8)9/h6-7H,2-3H2,1H3,(H,8,9)";"PTBDIHRZYDMNKB-UHFFFAOYSA-N";"134.131";"134.0579088";"N/A";"1.91";"1.47";"1.72";"0.63";"0.15";"0.0165"
853;853;"4792-15-8";"DTXSID4027579";"Pentaethylene glycol";"3,6,9,12-Tetraoxatetradecane-1,14-diol";"C10H22O6";"OCCOCCOCCOCCOCCO";"InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2";"JLFNLZLINWHATN-UHFFFAOYSA-N";"238.28";"238.1416384";"N/A";"1.52";"1.87";"1.32";"0.14";"0.31";"0.0426"
854;854;"48145-04-6";"DTXSID4040715";"2-Phenoxyethyl acrylate";"2-Phenoxyethyl prop-2-enoate";"C11H12O3";"C=CC(=O)OCCOC1=CC=CC=C1";"InChI=1S/C11H12O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h2-7H,1,8-9H2";"RZVINYQDSSQUKO-UHFFFAOYSA-N";"192.214";"192.0786442";"1.57";"N/A";"4.14";"5.31";"0.57";"0.11";"0.1258"
855;855;"482-89-3";"DTXSID3026279";"Indigo dye";"(2E)-2-(3-Oxo-1,3-dihydro-2H-indol-2-ylidene)-1,2-dihydro-3H-indol-3-one";"C16H10N2O2";"O=C1C(NC2=C1C=CC=C2)C1=NC2=C(C=CC=C2)C1=O";"InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H";"COHYTHOBJLSHDF-UHFFFAOYSA-N";"262.268";"262.0742276";"N/A";"4.26";"N/A";"6.18";"0.83";"0.74";"0.0185"
856;856;"4860-3-1";"DTXSID3027580";"1-Chlorohexadecane";"1-Chlorohexadecane";"C16H33Cl";"CCCCCCCCCCCCCCCCCl";"InChI=1S/C16H33Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-16H2,1H3";"CLWAXFZCVYJLLM-UHFFFAOYSA-N";"260.89";"260.2270788";"N/A";"5.77";"6.34";"6.25";"0.18";"-0.07";"0.0307"
857;857;"4904-61-4";"DTXSID8027581";"1,5,9-Cyclododecatriene";"Cyclododeca-1,5,9-triene";"C12H18";"C1CC=CCCC=CCCC=C1";"InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2";"ZOLLIQAKMYWTBR-UHFFFAOYSA-N";"162.276";"162.1408506";"1.96";"4.8";"4.91";"5.38";"0.83";"N/A";"0.2076"
858;858;"496-72-0";"DTXSID9024930";"3,4-Diaminotoluene";"4-Methylbenzene-1,2-diamine";"C7H10N2";"CC1=CC=C(N)C(N)=C1";"InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3";"DGRGLKZMKWPMOH-UHFFFAOYSA-N";"122.171";"122.0843983";"N/A";"4.72";"2.74";"2.98";"0.32";"1";"0.252"
859;859;"497-39-2";"DTXSID1041502";"3-Methyl-4,6-di-tert-butylphenol";"2,4-Di-tert-butyl-5-methylphenol";"C15H24O";"CC1=C(C=C(C(O)=C1)C(C)(C)C)C(C)(C)C";"InChI=1S/C15H24O/c1-10-8-13(16)12(15(5,6)7)9-11(10)14(2,3)4/h8-9,16H,1-7H3";"WYSSJDOPILWQDC-UHFFFAOYSA-N";"220.356";"220.1827154";"N/A";"5.67";"4.59";"5.51";"0.73";"0.03";"0.264"
860;860;"4979-32-2";"DTXSID3027584";"N,N-Dicyclohexyl-2-benzothiazolesulfenamide";"N-[(1,3-Benzothiazol-2-yl)sulfanyl]-N-cyclohexylcyclohexanamine";"C19H26N2S2";"C1CCC(CC1)N(SC1=NC2=C(S1)C=CC=C2)C1CCCCC1";"InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2";"CMAUJSNXENPPOF-UHFFFAOYSA-N";"346.55";"346.1537412";"1.73";"4.9";"N/A";"N/A";"0.41";"0.47";"0.2002"
861;861;"4986-89-4";"DTXSID8042264";"Pentaerythritol tetraacrylate";"2,2-Bis{[(prop-2-enoyl)oxy]methyl}propane-1,3-diyl diprop-2-enoate";"C17H20O8";"C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C";"InChI=1S/C17H20O8/c1-5-13(18)22-9-17(10-23-14(19)6-2,11-24-15(20)7-3)12-25-16(21)8-4/h5-8H,1-4,9-12H2";"KNSXNCFKSZZHEA-UHFFFAOYSA-N";"352.339";"352.1158176";"N/A";"N/A";"N/A";"N/A";"0.58";"0.42";"0.2557"
862;862;"501-53-1";"DTXSID9027158";"Benzyl chloroformate";"Benzyl carbonochloridate";"C8H7ClO2";"ClC(=O)OCC1=CC=CC=C1";"InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2";"HSDAJNMJOMSNEV-UHFFFAOYSA-N";"170.59";"170.0134572";"1.75";"4.37";"3.46";"3.89";"0.5";"0";"0.0689"
863;863;"50-21-5";"DTXSID7023192";"Lactic acid";"2-Hydroxypropanoic acid";"C3H6O3";"CC(O)C(O)=O";"InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)";"JVTAAEKCZFNVCJ-UHFFFAOYSA-N";"90.078";"90.03169405";"1.41";"2.01";"1.3";"1.73";"0.68";"0.17";"0.0169"
864;864;"502-44-3";"DTXSID4027159";"Caprolactone";"Oxepan-2-one";"C6H10O2";"O=C1CCCCCO1";"InChI=1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2";"PAPBSGBWRJIAAV-UHFFFAOYSA-N";"114.144";"114.0680796";"1.43";"2.71";"1.74";"2.16";"0.67";"0";"0.0506"
865;865;"5039-78-1";"DTXSID3027586";"(2-(Methacryloyloxy)ethyl)trimethylammonium chloride";"N,N,N-Trimethyl-2-[(2-methylprop-2-enoyl)oxy]ethan-1-aminium chloride";"C9H18ClNO2";"CC(=C)C(=O)OCC[N+](C)(C)C";"InChI=1S/C9H18NO2.ClH/c1-8(2)9(11)12-7-6-10(3,4)5;/h1,6-7H2,2-5H3;1H/q+1;/p-1";"RRHXZLALVWBDKH-UHFFFAOYSA-M";"207.7";"207.1026065";"N/A";"N/A";"N/A";"N/A";"0.77";"N/A";"0.0148"
866;866;"504-63-2";"DTXSID8041246";"1,3-Propanediol";"Propane-1,3-diol";"C3H8O2";"OCCCO";"InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2";"YPFDHNVEDLHUCE-UHFFFAOYSA-N";"76.095";"76.0524295";"N/A";"1.63";"0.85";"1.71";"0.63";"0";"0.047"
867;867;"50471-44-8";"DTXSID4022361";"Vinclozolin";"3-(3,5-Dichlorophenyl)-5-ethenyl-5-methyl-1,3-oxazolidine-2,4-dione";"C12H9Cl2NO3";"CC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C";"InChI=1/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3";"FSCWZHGZWWDELK-UHFFFAOYSA-N";"286.11";"284.9959486";"1.46";"6.23";"N/A";"5.34";"0.9";"N/A";"0.1535"
868;868;"505-32-8";"DTXSID2025474";"Isophytol";"3,7,11,15-Tetramethylhexadec-1-en-3-ol";"C20H40O";"CC(C)CCCC(C)CCCC(C)CCCC(C)(O)C=C";"InChI=1/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3";"KEVYVLWNCKMXJX-UHFFFAOYSA-N";"296.539";"296.3079159";"N/A";"5.84";"5.76";"5.34";"0.5";"-0.05";"0.1642"
869;869;"505-52-2";"DTXSID9021683";"Tridecanedioic acid";"Tridecanedioic acid";"C13H24O4";"OC(=O)CCCCCCCCCCCC(O)=O";"InChI=1S/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)";"DXNCZXXFRKPEPY-UHFFFAOYSA-N";"244.331";"244.1674593";"N/A";"3.9";"3.87";"4.9";"0.51";"-0.08";"0.0399"
870;870;"50594-66-6";"DTXSID0020022";"Acifluorfen";"5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid";"C14H7ClF3NO5";"OC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)N(=O)=O";"InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)";"NUFNQYOELLVIPL-UHFFFAOYSA-N";"361.66";"360.9964845";"2.42";"4.26";"N/A";"5.97";"1.06";"0.27";"0.2745"
871;871;"506-61-6";"DTXSID5024269";"Potassium silver cyanide";"Potassium silver(1+) cyanide (1/1/2)";"C2AgKN2";"[K+].[Ag+].[C-]#N.[C-]#N";"InChI=1S/2CN.Ag.K/c2*1-2;;/q2*-1;2*+1";"HKSGQTYSSZOJOA-UHFFFAOYSA-N";"199.003";"197.87494";;;;;;;"0.1693"
872;872;"50-70-4";"DTXSID5023588";"D-Glucitol";"D-Glucitol";"C6H14O6";"OCC(O)C(O)C(O)C(O)CO";"InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1";"FBPFZTCFMRRESA-JGWLITMVSA-N";"182.172";"182.0790382";"1.13";"1.34";"N/A";"1.12";"0.19";"0";"0.1094"
873;873;"50-78-2";"DTXSID5020108";"Aspirin";"2-(Acetyloxy)benzoic acid";"C9H8O4";"CC(=O)OC1=C(C=CC=C1)C(O)=O";"InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)";"BSYNRYMUTXBXSQ-UHFFFAOYSA-N";"180.159";"180.0422587";"2.96";"3.27";"2.41";"3.31";"0.57";"0.23";"0.1604"
874;874;"50-81-7";"DTXSID5020106";"L-Ascorbic acid";"-";"C6H8O6";"OCC(O)C1OC(=O)C(=O)C1O";"InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1";"CIWBSHSKHKDKBQ-JLAZNSOCSA-N";"176.124";"176.032088";"N/A";"1.33";"N/A";"0.99";"0.32";"0.06";"0.0116"
875;875;"5089-70-3";"DTXSID5029267";"(3-Chloropropyl)(triethoxy)silane";"(3-Chloropropyl)(triethoxy)silane";"C9H21ClO3Si";"CCO[Si](CCCCl)(OCC)OCC";"InChI=1S/C9H21ClO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3";"KSCAZPYHLGGNPZ-UHFFFAOYSA-N";"240.8";"240.0948488";"N/A";"N/A";"N/A";"N/A";"0.46";"0.1";"0.0787"
876;876;"50-99-7";"DTXSID7022910";"D-Glucose";"D-Glucose";"C6H12O6";"OCC(O)C(O)C(O)C(O)C=O";"InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1";"GZCGUPFRVQAUEE-SLPGGIOYSA-N";"180.156";"180.0633881";"N/A";"1.28";"N/A";"1.47";"0.25";"0.34";"0.0093"
877;877;"51000-52-3";"DTXSID8029369";"Vinyl neodecanoate";"-";"C12H22O2";"CC(C)(C)CCCCCC(=O)OC=C";"-";"-";"198.3";"-";"N/A";"4.61";"3.78";"4.89";"0.41";"0.01";"0.1141"
878;878;"5102-83-0";"DTXSID0029268";"C.I. Pigment Yellow 13";"(2E,2'E)-2,2'-{(3,3'-Dichloro[1,1'-biphenyl]-4,4'-diyl)di[(1E)hydrazin-2-yl-1-ylidene]}bis[N-(2,4-dimethylphenyl)-3-oxobutanamide]";"C36H34Cl2N6O4";"CC(=O)C(N=NC1=CC=C(C=C1Cl)C1=CC(Cl)=C(C=C1)N=NC(C(C)=O)C(=O)NC1=C(C)C=C(C)C=C1)C(=O)NC1=C(C)C=C(C)C=C1";"InChI=1S/C36H34Cl2N6O4/c1-19-7-11-29(21(3)15-19)39-35(47)33(23(5)45)43-41-31-13-9-25(17-27(31)37)26-10-14-32(28(38)18-26)42-44-34(24(6)46)36(48)40-30-12-8-20(2)16-22(30)4/h7-18,41-42H,1-6H3,(H,39,47)(H,40,48)";"QWYLRRUZRFYUOL-UHFFFAOYSA-N";"685.61";"684.201859";"N/A";"7.45";"N/A";"N/A";"1.13";"0";"-"
879;879;"51218-45-2";"DTXSID4022448";"Metolachlor";"2-Chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide";"C15H22ClNO2";"CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1";"InChI=1/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3";"WVQBLGZPHOPPFO-UHFFFAOYSA-N";"283.8";"283.1339067";"2.11";"4.34";"4.48";"4.54";"0.67";"0.42";"0.1911"
880;880;"51235-04-2";"DTXSID4024145";"Hexazinone";"3-Cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4(1H,3H)-dione";"C12H20N4O2";"CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C";"InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3";"CAWXEEYDBZRFPE-UHFFFAOYSA-N";"252.318";"252.1586259";"2.17";"3.22";"N/A";"2.96";"1.09";"0.62";"0.1446"
881;881;"5124-30-1";"DTXSID3027588";"1,1-Methylenebis(4-isocyanatocyclohexane)";"1,1'-Methylenebis(4-isocyanatocyclohexane)";"C15H22N2O2";"O=C=NC1CCC(CC2CCC(CC2)N=C=O)CC1";"InChI=1S/C15H22N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h12-15H,1-9H2";"KORSJDCBLAPZEQ-UHFFFAOYSA-N";"262.353";"262.168128";"1.42";"N/A";"N/A";"N/A";"0.56";"N/A";"0.2319"
882;882;"512-56-1";"DTXSID1021403";"Trimethyl phosphate";"Trimethyl phosphate";"C3H9O4P";"COP(=O)(OC)OC";"InChI=1S/C3H9O4P/c1-5-8(4,6-2)7-3/h1-3H3";"WVLBCYQITXONBZ-UHFFFAOYSA-N";"140.075";"140.0238458";"2.22";"6.06";"1.18";"1.3";"0.87";"1";"0.0831"
883;883;"51-28-5";"DTXSID0020523";"2,4-Dinitrophenol";"2,4-Dinitrophenol";"C6H4N2O5";"OC1=C(C=C(C=C1)N(=O)=O)N(=O)=O";"InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H";"UFBJCMHMOXMLKC-UHFFFAOYSA-N";"184.107";"184.0120212";"3.79";"4.61";"4.06";"4.22";"0.55";"0";"0.2663"
884;884;"5131-66-8";"DTXSID8027589";"1-Butoxy-2-propanol";"1-Butoxypropan-2-ol";"C7H16O2";"CCCCOCC(C)O";"InChI=1/C7H16O2/c1-3-4-5-9-6-7(2)8/h7-8H,3-6H2,1-2H3";"RWNUSVWFHDHRCJ-UHFFFAOYSA-N";"132.203";"132.1150298";"1.42";"2.5";"2.58";"2.49";"0.56";"0.01";"0.0527"
885;885;"51338-27-3";"DTXSID0032605";"Methyl (RS)-2-[4-(2,4-dichlorophenoxy)phenoxy]propionate";"Methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate";"C16H14Cl2O4";"COC(=O)C(C)OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1";"InChI=1/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3";"BACHBFVBHLGWSL-UHFFFAOYSA-N";"341.18";"340.0269143";"2.82";"6.61";"5.35";"6.07";"0.86";"0.17";"0.1869"
886;886;"5146-66-7";"DTXSID3036286";"Citralva";"3,7-Dimethylocta-2,6-dienenitrile";"C10H15N";"CC(C)=CCCC(C)=CC#N";"InChI=1S/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3";"HLCSDJLATUNSSI-UHFFFAOYSA-N";"149.237";"149.1204495";"1.68";"5.59";"3.68";"4.48";"0.96";"0.02";"0.102"
887;887;"515-40-2";"DTXSID8027167";"Neophyl chloride";"(1-Chloro-2-methylpropan-2-yl)benzene";"C10H13Cl";"CC(C)(CCl)C1=CC=CC=C1";"InChI=1S/C10H13Cl/c1-10(2,8-11)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3";"DNXXUUPUQXSUFH-UHFFFAOYSA-N";"168.66";"168.0705781";"N/A";"4.96";"3.87";"4.21";"0.56";"0.12";"0.0598"
889;889;"5160-2-1";"DTXSID3021229";"D&C Red 9";"Barium bis{5-chloro-2-[(E)-(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzene-1-sulfonate}";"C34H24BaCl2N4O8S2";"[Ba++].CC1=CC(N=NC2=C3C=CC=CC3=CC=C2O)=C(C=C1Cl)S([O-])(=O)=O.CC1=CC(N=NC2=C3C=CC=CC3=CC=C2O)=C(C=C1Cl)S([O-])(=O)=O";"InChI=1S/2C17H13ClN2O4S.Ba/c2*1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2*2-9,21H,1H3,(H,22,23,24);/q;;+2/p-2";"POJOORKDYOPQLS-UHFFFAOYSA-L";"888.93";"887.946508";;;;;;;"-"
890;890;"51632-16-7";"DTXSID6028022";"1-(Bromomethyl)-3-phenoxybenzene";"1-(Bromomethyl)-3-phenoxybenzene";"C13H11BrO";"BrCC1=CC=CC(OC2=CC=CC=C2)=C1";"InChI=1S/C13H11BrO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10H2";"UJUNUASMYSTBSK-UHFFFAOYSA-N";"263.134";"261.999328";"2.05";"5.74";"4.85";"5.34";"0.46";"0.51";"0.2595"
891;891;"517-23-7";"DTXSID6044436";"3-Acetyldihydro-2(3H)-furanone";"3-Acetyloxolan-2-one";"C6H8O3";"CC(=O)C1CCOC1=O";"InChI=1/C6H8O3/c1-4(7)5-2-3-9-6(5)8/h5H,2-3H2,1H3";"OMQHDIHZSDEIFH-UHFFFAOYSA-N";"128.127";"128.0473441";"N/A";"2.62";"1.73";"1.51";"0.68";"0.23";"0.0144"
892;892;"5188-7-8";"DTXSID7027592";"Sodium thiomethoxide";"Sodium methanethiolate";"CH3NaS";"CS";"InChI=1S/CH4S.Na/c1-2;/h2H,1H3;/q;+1/p-1";"RMBAVIFYHOYIFM-UHFFFAOYSA-M";"70.08";"69.98531555";;"4.31";"N/A";"2.18";"N/A";"-0.22";"-"
893;893;"5205-93-6";"DTXSID7040154";"N-(3-Dimethylaminopropyl)methacrylamide";"N-[3-(Dimethylamino)propyl]-2-methylprop-2-enamide";"C9H18N2O";"CN(C)CCCNC(=O)C(C)=C";"InChI=1S/C9H18N2O/c1-8(2)9(12)10-6-5-7-11(3)4/h1,5-7H2,2-4H3,(H,10,12)";"GDFCSMCGLZFNFY-UHFFFAOYSA-N";"170.256";"170.1419132";"N/A";"4.02";"2.45";"3.03";"0.86";"0.23";"0.0401"
894;894;"5216-25-1";"DTXSID2027593";"4-Chlorobenzotrichloride";"1-Chloro-4-(trichloromethyl)benzene";"C7H4Cl4";"ClC1=CC=C(C=C1)C(Cl)(Cl)Cl";"InChI=1S/C7H4Cl4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H";"LVZPKYYPPLUECL-UHFFFAOYSA-N";"229.91";"227.9067109";"2.45";"N/A";"N/A";"4.94";"0.23";"1";"0.1943"
895;895;"5234-68-4";"DTXSID0023951";"Carboxin";"2-Methyl-N-phenyl-5,6-dihydro-1,4-oxathiine-3-carboxamide";"C12H13NO2S";"CC1=C(SCCO1)C(=O)NC1=CC=CC=C1";"InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)";"GYSSRZJIHXQEHQ-UHFFFAOYSA-N";"235.3";"235.0666998";"2.74";"4.33";"N/A";"4.51";"0.24";"0";"0.1662"
896;896;"52556-42-0";"DTXSID6028028";"Sodium 3-(allyloxy)-2-hydroxypropanesulphonate";"Sodium 2-hydroxy-3-[(prop-2-en-1-yl)oxy]propane-1-sulfonate";"C6H11NaO5S";"OC(COCC=C)CS(O)(=O)=O";"InChI=1/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1";"CJGJYOBXQLCLRG-UHFFFAOYSA-M";"218.2";"218.0224889";"N/A";"N/A";"N/A";"2.36";"0.76";"0.29";"0.0163"
897;897;"526-75-0";"DTXSID6025143";"2,3-Dimethylphenol";"2,3-Dimethylphenol";"C8H10O";"CC1=C(C)C(O)=CC=C1";"InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3";"QWBBPBRQALCEIZ-UHFFFAOYSA-N";"122.167";"122.0731649";"N/A";"4.2";"3.12";"3.71";"0.72";"0";"0.0505"
898;898;"526-95-4";"DTXSID8027169";"D-Gluconic acid";"D-Gluconic acid";"C6H12O7";"OCC(O)C(O)C(O)C(O)C(O)=O";"InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1";"RGHNJXZEOKUKBD-SQOUGZDYSA-N";"196.155";"196.0583027";"N/A";"1.28";"N/A";"1.42";"0.26";"0.17";"0.0187"
899;899;"527-53-7";"DTXSID6026119";"1,2,3,5-Tetramethylbenzene";"1,2,3,5-Tetramethylbenzene";"C10H14";"CC1=CC(C)=C(C)C(C)=C1";"InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3";"BFIMMTCNYPIMRN-UHFFFAOYSA-N";"134.222";"134.1095505";"1.42";"4.59";"3.76";"4.17";"0.6";"0";"0.0854"
900;900;"527-60-6";"DTXSID7022049";"2,4,6-Trimethylphenol";"2,4,6-Trimethylphenol";"C9H12O";"CC1=CC(C)=C(O)C(C)=C1";"InChI=1S/C9H12O/c1-6-4-7(2)9(10)8(3)5-6/h4-5,10H,1-3H3";"BPRYUXCVCCNUFE-UHFFFAOYSA-N";"136.194";"136.088815";"N/A";"4.65";"3.42";"4.02";"0.52";"0.8";"0.1667"
901;901;"5281-4-9";"DTXSID7027594";"D&C Red No. 7";"Calcium 3-hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]naphthalene-2-carboxylate";"C18H12CaN2O6S";"CC1=CC=C(N=NC2=C(O)C(=CC3=C2C=CC=C3)C(O)=O)C(=C1)S(O)(=O)=O";"InChI=1S/C18H14N2O6S.Ca/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);/q;+2/p-2";"PZTQVMXMKVTIRC-UHFFFAOYSA-L";"424.44";"424.0041982";"N/A";"N/A";"N/A";"N/A";"0.82";"0.46";"0.1207"
902;902;"528-44-9";"DTXSID3021487";"1,2,4-Benzenetricarboxylic acid";"Benzene-1,2,4-tricarboxylic acid";"C9H6O6";"OC(=O)C1=CC(C(O)=O)=C(C=C1)C(O)=O";"InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)";"ARCGXLSVLAOJQL-UHFFFAOYSA-N";"210.141";"210.0164379";"N/A";"3.45";"N/A";"3.99";"0.42";"N/A";"0.0258"
903;903;"529-34-0";"DTXSID2027175";"1,2,3,4-Tetrahydronaphthalen-1-one";"3,4-Dihydronaphthalen-1(2H)-one";"C10H10O";"O=C1CCCC2=C1C=CC=C2";"InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2";"XHLHPRDBBAGVEG-UHFFFAOYSA-N";"146.189";"146.0731649";"2.21";"3.57";"3.79";"4.67";"0.53";"0.12";"0.0761"
904;904;"532-32-1";"DTXSID1020140";"Sodium benzoate";"Sodium benzoate";"C7H5NaO2";"OC(=O)C1=CC=CC=C1";"InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1";"WXMKPNITSTVMEF-UHFFFAOYSA-M";"144.105";"144.0187237";"1.86";"3.05";"2.7";"3.08";"0.34";"0";"0.1365"
905;905;"5324-84-5";"DTXSID2027595";"Sodium 1-octanesulfonate";"Sodium octane-1-sulfonate";"C8H17NaO3S";"CCCCCCCCS(O)(=O)=O";"InChI=1S/C8H18O3S.Na/c1-2-3-4-5-6-7-8-12(9,10)11;/h2-8H2,1H3,(H,9,10,11);/q;+1/p-1";"HRQDCDQDOPSGBR-UHFFFAOYSA-M";"216.27";"216.0796099";"N/A";"N/A";"N/A";"4.29";"0.82";"0.41";"0.0207"
906;906;"5332-73-0";"DTXSID7027596";"3-Methoxypropylamine";"3-Methoxypropan-1-amine";"C4H11NO";"COCCCN";"InChI=1S/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3";"FAXDZWQIWUSWJH-UHFFFAOYSA-N";"89.138";"89.08406398";"N/A";"2.67";"1.23";"1.86";"0.44";"0";"0.0148"
907;907;"5333-42-6";"DTXSID3036288";"2-Octyl-1-dodecanol";"2-Octyldodecan-1-ol";"C20H42O";"CCCCCCCCCCC(CO)CCCCCCCC";"InChI=1/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3";"LEACJMVNYZDSKR-UHFFFAOYSA-N";"298.555";"298.323566";"N/A";"5.31";"6.57";"5.86";"0.44";"-0.06";"0.065"
908;908;"533-74-4";"DTXSID7024902";"Dazomet";"3,5-Dimethyl-1,3,5-thiadiazinane-2-thione";"C5H10N2S2";"CN1CSC(=S)N(C)C1";"InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3";"QAYICIQNSGETAS-UHFFFAOYSA-N";"162.27";"162.0285407";"2.71";"5.47";"N/A";"2.89";"0.82";"1";"0.2358"
909;909;"536-90-3";"DTXSID8024529";"3-Methoxyaniline";"3-Methoxyaniline";"C7H9NO";"COC1=CC=CC(N)=C1";"InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3";"NCBZRJODKRCREW-UHFFFAOYSA-N";"123.155";"123.0684139";"N/A";"5.64";"2.68";"2.87";"0.47";"1";"0.1511"
910;910;"538-23-8";"DTXSID6021375";"Tricaprylin";"Propane-1,2,3-triyl trioctanoate";"C27H50O6";"CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC";"InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3";"VLPFTAMPNXLGLX-UHFFFAOYSA-N";"470.691";"470.3607393";"1.15";"5.87";"6.31";"6.9";"0.37";"1";"0.1227"
911;911;"538-93-2";"DTXSID6027181";"Isobutylbenzene";"(2-Methylpropyl)benzene";"C10H14";"CC(C)CC1=CC=CC=C1";"InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3";"KXUHSQYYJYAXGZ-UHFFFAOYSA-N";"134.222";"134.1095505";"N/A";"4.65";"3.84";"4.36";"0.5";"N/A";"0.1015"
912;912;"53894-23-8";"DTXSID5028033";"Triisononyl trimellitate";"-";"C36H60O6";"CC(C)CCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C";"-";"-";"588.9";"-";"N/A";"6.16";"7.87";"8.53";"0.88";"0.06";"0.2208"
913;913;"5392-40-5";"DTXSID6024836";"3,7-Dimethyl-2,6-octadienal";"3,7-Dimethylocta-2,6-dienal";"C10H16O";"CC(C)=CCCC(C)=CC=O";"InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3";"WTEVQBCEXWBHNA-UHFFFAOYSA-N";"152.237";"152.1201151";"1.49";"5.06";"4.26";"4.94";"0.72";"0";"0.1512"
914;914;"540-84-1";"DTXSID7024370";"2,2,4-Trimethylpentane";"2,2,4-Trimethylpentane";"C8H18";"CC(C)CC(C)(C)C";"InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3";"NHTMVDHEPJAVLT-UHFFFAOYSA-N";"114.232";"114.1408506";"N/A";"4.43";"3.34";"4.25";"0.57";"N/A";"0.033"
915;915;"540-88-5";"DTXSID1022055";"tert-Butyl acetate";"tert-Butyl acetate";"C6H12O2";"CC(=O)OC(C)(C)C";"InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3";"WMOVHXAZOJBABW-UHFFFAOYSA-N";"116.16";"116.0837296";"1.45";"3.07";"1.51";"2.55";"0.63";"0.03";"0.198"
916;916;"541-05-9";"DTXSID6027185";"Hexamethylcyclotrisiloxane";"2,2,4,4,6,6-Hexamethyl-1,3,5,2,4,6-trioxatrisilinane";"C6H18O3Si3";"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1";"InChI=1S/C6H18O3Si3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h1-6H3";"HTDJPCNNEPUOOQ-UHFFFAOYSA-N";"222.462";"222.056374";"N/A";"N/A";"N/A";"N/A";"0.97";"0.09";"0.0484"
917;917;"541-41-3";"DTXSID1027186";"Ethyl chloroformate";"Ethyl carbonochloridate";"C3H5ClO2";"CCOC(Cl)=O";"InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3";"RIFGWPKJUGCATF-UHFFFAOYSA-N";"108.52";"107.9978071";"2.6";"2.83";"2.02";"2.97";"0.52";"0.36";"0.0184"
918;918;"541-73-1";"DTXSID6022056";"1,3-Dichlorobenzene";"1,3-Dichlorobenzene";"C6H4Cl2";"ClC1=CC(Cl)=CC=C1";"InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H";"ZPQOPVIELGIULI-UHFFFAOYSA-N";"147";"145.9690055";"N/A";"4.3";"3.56";"4.27";"0.37";"0";"0.0336"
919;919;"5419-55-6";"DTXSID7027598";"Triisopropyl orthoborate";"Tripropan-2-yl borate";"C9H21BO3";"CC(C)OB(OC(C)C)OC(C)C";"InChI=1S/C9H21BO3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3";"NHDIQVFFNDKAQU-UHFFFAOYSA-N";"188.07";"188.158375";;;;;;;"0.0273"
920;920;"542-92-7";"DTXSID0027191";"1,3-Cyclopentadiene";"Cyclopenta-1,3-diene";"C5H6";"C1C=CC=C1";"InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2";"ZSWFCLXCOIISFI-UHFFFAOYSA-N";"66.103";"66.04695019";"2.77";"3.55";"2.39";"3.38";"0.73";"N/A";"0.1064"
921;921;"54-31-9";"DTXSID6020648";"Furosemide";"4-Chloro-2-{[(furan-2-yl)methyl]amino}-5-sulfamoylbenzoic acid";"C12H11ClN2O5S";"NS(=O)(=O)C1=C(Cl)C=C(NCC2=CC=CO2)C(=C1)C(O)=O";"InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)";"ZZUFCTLCJUWOSV-UHFFFAOYSA-N";"330.74";"330.0077203";"2.1";"N/A";"N/A";"N/A";"0.97";"0";"0.0525"
922;922;"5435-64-3";"DTXSID6047107";"3,5,5-Trimethylhexanal";"3,5,5-Trimethylhexanal";"C9H18O";"CC(CC=O)CC(C)(C)C";"InChI=1/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3";"WTPYRCJDOZVZON-UHFFFAOYSA-N";"142.242";"142.1357652";"1.64";"3.71";"3.73";"4.18";"0.79";"0.58";"0.1289"
923;923;"5444-75-7";"DTXSID4041654";"2-Ethylhexyl benzoate";"2-Ethylhexyl benzoate";"C15H22O2";"CCCCC(CC)COC(=O)C1=CC=CC=C1";"InChI=1/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3";"UADWUILHKRXHMM-UHFFFAOYSA-N";"234.339";"234.1619799";"N/A";"4.92";"5.17";"4.99";"0.48";"-0.11";"0.1471"
924;924;"54464-57-2";"DTXSID7031290";"Isocyclemone E";"1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one";"C16H26O";"CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2";"InChI=1/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3";"FVUGZKDGWGKCFE-UHFFFAOYSA-N";"234.383";"234.1983655";"N/A";"5.19";"4.27";"4.86";"0.54";"-0.03";"0.1795"
925;925;"544-76-3";"DTXSID0027195";"Hexadecane";"Hexadecane";"C16H34";"CCCCCCCCCCCCCCCC";"InChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3";"DCAYPVUWAIABOU-UHFFFAOYSA-N";"226.448";"226.2660511";"N/A";"5.59";"6.16";"6.5";"0.47";"-0.09";"0.1692"
926;926;"54574-82-2";"DTXSID5029762";"2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid";"2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid";"C22H27NO4";"CCCCN(CCCC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O";"InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)";"QPNFUBAIQZJEPO-UHFFFAOYSA-N";"369.461";"369.1940084";"N/A";"4.94";"5.29";"5.61";"0.78";"0.52";"0.131"
927;927;"5460-9-3";"DTXSID4027600";"Monosodium 8-amino-1-naphthol-3,6-disulfonate";"Sodium 4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate";"C10H8NNaO7S2";"NC1=CC(=CC2=C1C(O)=CC(=C2)S(O)(=O)=O)S(O)(=O)=O";"InChI=1S/C10H9NO7S2.Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18);/q;+1/p-1";"QPILZZVXGUNELN-UHFFFAOYSA-M";"341.28";"340.9639882";"N/A";"N/A";"N/A";"4.29";"1.04";"0.35";"0.0631"
928;928;"5466-77-3";"DTXSID1025302";"Octinoxate";"2-Ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate";"C18H26O3";"CCCCC(CC)COC(=O)C=CC1=CC=C(OC)C=C1";"InChI=1/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3";"YBGZDTIWKVFICR-UHFFFAOYSA-N";"290.403";"290.1881947";"N/A";"4.75";"5.53";"6.16";"0.41";"0.08";"0.0531"
929;929;"550-44-7";"DTXSID5027198";"N-Methylphthalimide";"2-Methyl-1H-isoindole-1,3(2H)-dione";"C9H7NO2";"CN1C(=O)C2=C(C=CC=C2)C1=O";"InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3";"ZXLYYQUMYFHCLQ-UHFFFAOYSA-N";"161.16";"161.0476785";"N/A";"3.18";"2.24";"3.35";"0.61";"0.38";"0.0579"
930;930;"55107-14-7";"DTXSID2042149";"Methyl pivaloylacetate";"Methyl 4,4-dimethyl-3-oxopentanoate";"C8H14O3";"COC(=O)CC(=O)C(C)(C)C";"InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3";"XTXCFTMJPRXBBC-UHFFFAOYSA-N";"158.197";"158.0942943";"N/A";"3";"2.45";"2.99";"0.74";"0.05";"0.0366"
931;931;"55219-65-3";"DTXSID0032493";"Triadimenol";"1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol";"C14H18ClN3O2";"CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1";"InChI=1/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3";"BAZVSMNPJJMILC-UHFFFAOYSA-N";"295.77";"295.1087545";"1.89";"4.35";"N/A";"4.43";"0.49";"0.19";"0.3097"
932;932;"552-30-7";"DTXSID7026235";"Trimellitic anhydride";"1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid";"C9H4O5";"OC(=O)C1=CC=C2C(=O)OC(=O)C2=C1";"InChI=1S/C9H4O5/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-3H,(H,10,11)";"SRPWOOOHEPICQU-UHFFFAOYSA-N";"192.126";"192.0058732";"N/A";"N/A";"N/A";"N/A";"0.4";"0";"0.0467"
933;933;"55285-14-8";"DTXSID5023950";"Carbosulfan";"2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yl [(dibutylamino)sulfanyl]methylcarbamate";"C20H32N2O3S";"CCCCN(CCCC)SN(C)C(=O)OC1=C2OC(C)(C)CC2=CC=C1";"InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3";"JLQUFIHWVLZVTJ-UHFFFAOYSA-N";"380.55";"380.2133641";"3.87";"6.01";"N/A";"5.94";"1.02";"0.59";"0.2517"
934;934;"553-26-4";"DTXSID2027200";"4,4'-Bipyridine";"4,4'-Bipyridine";"C10H8N2";"C1=CC(=CC=N1)C1=CC=NC=C1";"InChI=1S/C10H8N2/c1-5-11-6-2-9(1)10-3-7-12-8-4-10/h1-8H";"MWVTWFVJZLCBMC-UHFFFAOYSA-N";"156.188";"156.0687483";"2.96";"3.69";"2.68";"3.78";"0.39";"0.29";"0.0292"
935;935;"55-38-9";"DTXSID8020620";"Fenthion";"O,O-Dimethyl O-[3-methyl-4-(methylsulfanyl)phenyl] phosphorothioate";"C10H15O3PS2";"COP(=S)(OC)OC1=CC(C)=C(SC)C=C1";"InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3";"PNVJTZOFSHSLTO-UHFFFAOYSA-N";"278.32";"278.0200237";"3.19";"6.79";"N/A";"4.94";"0.59";"0";"0.1947"
936;936;"55406-53-6";"DTXSID0028038";"3-Iodo-2-propynyl-N-butylcarbamate";"3-Iodoprop-2-yn-1-yl butylcarbamate";"C8H12INO2";"CCCCNC(=O)OCC#CI";"InChI=1S/C8H12INO2/c1-2-3-6-10-8(11)12-7-4-5-9/h2-3,6-7H2,1H3,(H,10,11)";"WYVVKGNFXHOCQV-UHFFFAOYSA-N";"281.093";"280.99127";"N/A";"6.85";"N/A";"6.15";"1.03";"0.18";"0.2917"
937;937;"55512-33-9";"DTXSID2032639";"Pyridate";"O-(6-Chloro-3-phenylpyridazin-4-yl) S-octyl carbonothioate";"C19H23ClN2O2S";"CCCCCCCCSC(=O)OC1=CC(Cl)=NN=C1C1=CC=CC=C1";"InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3";"JTZCTMAVMHRNTR-UHFFFAOYSA-N";"378.92";"378.1168769";"2.28";"N/A";"N/A";"N/A";"0.6";"0.19";"0.2132"
938;938;"55-56-1";"DTXSID2033314";"Chlorhexidine";"N,N''''-Hexane-1,6-diylbis[N'-(4-chlorophenyl)triimidodicarbonic diamide]";"C22H30Cl2N10";"ClC1=CC=C(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1";"InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)";"GHXZTYHSJHQHIJ-UHFFFAOYSA-N";"505.45";"504.2031964";"1.6";"4.2";"N/A";"N/A";"N/A";"N/A";"0.2739"
939;939;"555-75-9";"DTXSID7027203";"Aluminum ethylate";"Aluminium triethoxide";"C6H15AlO3";"[Al+3].CC[O-].CC[O-].CC[O-]";"InChI=1S/3C2H5O.Al/c3*1-2-3;/h3*2H2,1H3;/q3*-1;+3";"JPUHCPXFQIXLMW-UHFFFAOYSA-N";"162.165";"162.0836578";;;;;;;"-"
940;940;"55589-62-3";"DTXSID1030606";"Acesulfame potassium";"Potassium 6-methyl-2,2,4-trioxo-2H,4H-1,2lambda~6~,3-oxathiazin-3-ide";"C4H4KNO4S";"CC1=CC(=O)NS(=O)(=O)O1";"InChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1";"WBZFUFAFFUEMEI-UHFFFAOYSA-M";"201.24";"200.9498103";"N/A";"2.34";"N/A";"2.85";"0.67";"0.9";"0.0129"
941;941;"556-67-2";"DTXSID7027205";"Octamethylcyclotetrasiloxane";"2,2,4,4,6,6,8,8-Octamethyl-1,3,5,7,2,4,6,8-tetroxatetrasilocane";"C8H24O4Si4";"C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1";"InChI=1S/C8H24O4Si4/c1-13(2)9-14(3,4)11-16(7,8)12-15(5,6)10-13/h1-8H3";"HMMGMWAXVFQUOA-UHFFFAOYSA-N";"296.616";"296.0751654";"2.29";"N/A";"N/A";"N/A";"N/A";"N/A";"0.1148"
942;942;"556-82-1";"DTXSID2027206";"3-Methyl-2-buten-1-ol";"3-Methylbut-2-en-1-ol";"C5H10O";"CC(C)=CCO";"InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3";"ASUAYTHWZCLXAN-UHFFFAOYSA-N";"86.134";"86.07316494";"2.03";"3.11";"1.76";"2.91";"0.82";"0.08";"0.025"
943;943;"558-37-2";"DTXSID1027211";"3,3-Dimethyl-1-butene";"3,3-Dimethylbut-1-ene";"C6H12";"CC(C)(C)C=C";"InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3";"PKXHXOTZMFCXSH-UHFFFAOYSA-N";"84.162";"84.09390039";"N/A";"3.95";"2.77";"3.79";"0.53";"N/A";"0.0387"
944;944;"55934-93-5";"DTXSID8042503";"Tripropylene glycol butyl ether";"1-[2-(1-Butoxypropoxy)propoxy]propan-1-ol";"C13H28O4";"CCCCOC(CC)OC(C)COC(O)CC";"InChI=1/C13H28O4/c1-5-8-9-15-13(7-3)17-11(4)10-16-12(14)6-2/h11-14H,5-10H2,1-4H3";"RNFAKTRFMQEEQE-UHFFFAOYSA-N";"248.363";"248.1987594";"N/A";"4.22";"3.6";"3.3";"0.52";"0.23";"0.164"
945;945;"5593-70-4";"DTXSID6041262";"Titanium(IV) n-butoxide";"Titanium(4+) tetrabutan-1-olate";"C16H36O4Ti";"[Ti+4].CCCC[O-].CCCC[O-].CCCC[O-].CCCC[O-]";"InChI=1S/4C4H9O.Ti/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4";"YHWCPXVTRSHPNY-UHFFFAOYSA-N";"340.327";"340.209302";;;;;;;"-"
946;946;"5598-13-0";"DTXSID6032352";"Chlorpyrifos-methyl";"O,O-Dimethyl O-(3,5,6-trichloropyridin-2-yl) phosphorothioate";"C7H7Cl3NO3PS";"COP(=S)(OC)OC1=NC(Cl)=C(Cl)C=C1Cl";"InChI=1S/C7H7Cl3NO3PS/c1-12-15(16,13-2)14-7-5(9)3-4(8)6(10)11-7/h3H,1-2H3";"HRBKVYFZANMGRE-UHFFFAOYSA-N";"322.52";"320.8949844";"2.25";"7.77";"N/A";"5.68";"0.74";"0";"0.272"
947;947;"563-80-4";"DTXSID0022062";"3-Methyl-2-butanone";"3-Methylbutan-2-one";"C5H10O";"CC(C)C(C)=O";"InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3";"SYBYTAAJFKOIEJ-UHFFFAOYSA-N";"86.134";"86.07316494";"2.77";"2.74";"1.83";"2";"0.55";"0.21";"0.0235"
948;948;"56-38-2";"DTXSID7021100";"Parathion";"O,O-Diethyl O-(4-nitrophenyl) phosphorothioate";"C10H14NO5PS";"CCOP(=S)(OCC)OC1=CC=C(C=C1)N(=O)=O";"InChI=1S/C10H14NO5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3";"LCCNCVORNKJIRZ-UHFFFAOYSA-N";"291.26";"291.0330307";"5.16";"8.15";"N/A";"5.32";"0.64";"0";"0.2568"
949;949;"56539-66-3";"DTXSID8044389";"3-Methoxy-3-methylbutan-1-ol";"3-Methoxy-3-methylbutan-1-ol";"C6H14O2";"COC(C)(C)CCO";"InChI=1S/C6H14O2/c1-6(2,8-3)4-5-7/h7H,4-5H2,1-3H3";"MFKRHJVUCZRDTF-UHFFFAOYSA-N";"118.176";"118.0993797";"N/A";"2.18";"1.4";"1.63";"0.51";"0.08";"0.0378"
950;950;"565-62-8";"DTXSID4041490";"3-Methyl-3-penten-2-one";"3-Methylpent-3-en-2-one";"C6H10O";"CC=C(C)C(C)=O";"InChI=1S/C6H10O/c1-4-5(2)6(3)7/h4H,1-3H3";"ZAMCMCQRTZKGDX-UHFFFAOYSA-N";"98.145";"98.07316494";"N/A";"3.36";"2.66";"2.96";"0.7";"0.09";"0.152"
951;951;"56803-37-3";"DTXSID6024701";"tert-Butylphenyl diphenyl phosphate";"-";"-";"CC(C)(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3";"-";"-";"-";"-";"N/A";"7.01";"5.07";"6.41";"0.6";"0.03";"0.2018"
952;952;"56-81-5";"DTXSID9020663";"Glycerol";"Propane-1,2,3-triol";"C3H8O3";"OCC(O)CO";"InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2";"PEDCQBHIVMGVHV-UHFFFAOYSA-N";"92.094";"92.04734412";"0.86";"1.16";"0.5";"0.92";"0.47";"0";"0.2122"
953;953;"56-93-9";"DTXSID8024600";"Benzyltrimethylammonium chloride";"N,N,N-Trimethyl(phenyl)methanaminium chloride";"C10H16ClN";"C[N+](C)(C)CC1=CC=CC=C1";"InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1";"KXHPPCXNWTUNSB-UHFFFAOYSA-M";"185.7";"185.0971272";"N/A";"N/A";"N/A";"N/A";"0.92";"N/A";"0.0958"
954;954;"1957-11-4";"DTXSID8021642";"Octadecanoic acid";"Octadecanoic acid";"C18H36O2";"CCCCCCCCCCCCCCCCCC(O)=O";"InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)";"QIQXTHQIDYTFRH-UHFFFAOYSA-N";"284.484";"284.2715304";"N/A";"5.07";"6.02";"5.76";"0.65";"-0.07";"0.1754"
955;955;"57-41-0";"DTXSID8020541";"5,5-Diphenylhydantoin";"5,5-Diphenylimidazolidine-2,4-dione";"C15H12N2O2";"O=C1NC(=O)C(N1)(C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)";"CXOFVDLJLONNDW-UHFFFAOYSA-N";"252.273";"252.0898776";"2.19";"4.37";"N/A";"3.75";"1";"0";"0.1151"
956;956;"57-48-7";"DTXSID5023081";"D-Fructose";"beta-D-Fructofuranose";"C6H12O6";"OCC1OC(O)(CO)C(O)C1O";"InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1";"RFSUNEUAIZKAJO-ARQDHWQXSA-N";"180.156";"180.0633881";"N/A";"1.01";"N/A";"0.57";"0.33";"0.03";"0.0097"
957;957;"57-50-1";"DTXSID2021288";"Sucrose";"beta-D-Fructofuranosyl alpha-D-glucopyranoside";"C12H22O11";"OCC1OC(CO)(OC2OC(CO)C(O)C(O)C2O)C(O)C1O";"InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1";"CZMRCDWAGMRECN-UGDNZRGBSA-N";"342.297";"342.1162115";"1.06";"1.43";"N/A";"2.02";"0.25";"0";"0.0797"
958;958;"57-55-6";"DTXSID0021206";"1,2-Propylene glycol";"Propane-1,2-diol";"C3H8O2";"CC(O)CO";"InChI=1/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3";"DNIAPMSPPWPWGF-UHFFFAOYSA-N";"76.095";"76.0524295";"0.58";"1.57";"0.49";"0.35";"0.54";"0.2";"0.1688"
959;959;"576-26-1";"DTXSID9024063";"2,6-Dimethylphenol";"2,6-Dimethylphenol";"C8H10O";"CC1=CC=CC(C)=C1O";"InChI=1S/C8H10O/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3";"NXXYKOUNUYWIHA-UHFFFAOYSA-N";"122.167";"122.0731649";"2.62";"4.04";"2.92";"3.7";"0.73";"0";"0.1447"
960;960;"5766-67-6";"DTXSID9027603";"(Ethylenedinitrilo)tetraacetonitrile";"2,2',2'',2'''-(Ethane-1,2-diyldinitrilo)tetraacetonitrile";"C10H12N6";"N#CCN(CCN(CC#N)CC#N)CC#N";"InChI=1S/C10H12N6/c11-1-5-15(6-2-12)9-10-16(7-3-13)8-4-14/h5-10H2";"FDWRKVKXYZRYOD-UHFFFAOYSA-N";"216.248";"216.1123444";"N/A";"5.64";"2.07";"2.56";"N/A";"N/A";"0.0437"
961;961;"577-11-7";"DTXSID8022959";"Docusate sodium";"Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxobutane-2-sulfonate";"C20H37NaO7S";"CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(O)(=O)=O";"InChI=1/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1";"APSBXTVYXVQYAB-UHFFFAOYSA-M";"444.56";"444.215769";"N/A";"N/A";"N/A";"6.02";"1";"0.27";"0.3689"
962;962;"578-54-1";"DTXSID0042242";"2-Ethylaniline";"2-Ethylaniline";"C8H11N";"CCC1=C(N)C=CC=C1";"InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3";"MLPVBIWIRCKMJV-UHFFFAOYSA-N";"121.183";"121.0891494";"1.98";"4.18";"2.78";"3.39";"0.68";"0";"0.0968"
963;963;"579-66-8";"DTXSID6027218";"2,6-Diethylaniline";"2,6-Diethylaniline";"C10H15N";"CCC1=CC=CC(CC)=C1N";"InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3";"FOYHNROGBXVLLX-UHFFFAOYSA-N";"149.237";"149.1204495";"1.92";"4.89";"3.31";"4.31";"0.87";"1";"0.1255"
964;964;"57966-95-7";"DTXSID6032358";"Cymoxanil";"(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide";"C7H10N4O3";"CCNC(=O)NC(=O)C(=NOC)C#N";"InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+";"XERJKGMBORTKEO-VZUCSPMQSA-N";"198.182";"198.0752902";"2.26";"3.28";"N/A";"N/A";"0.7";"N/A";"0.1276"
965;965;"1958-8-2";"DTXSID0020232";"Caffeine";"1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione";"C8H10N4O2";"CN1C=NC2=C1C(=O)N(C)C(=O)N2C";"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3";"RYYVLZVUVIJVGH-UHFFFAOYSA-N";"194.194";"194.0803756";"3";"3.03";"N/A";"2.59";"0";"0";"0.2483"
966;966;"5809-23-4";"DTXSID4027604";"2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid";"2-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acid";"C18H19NO4";"CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=O";"InChI=1S/C18H19NO4/c1-3-19(4-2)12-9-10-15(16(20)11-12)17(21)13-7-5-6-8-14(13)18(22)23/h5-11,20H,3-4H2,1-2H3,(H,22,23)";"FQNKTJPBXAZUGC-UHFFFAOYSA-N";"313.353";"313.1314081";"N/A";"4.52";"4.19";"5.11";"0.8";"0.51";"0.1586"
967;967;"584-03-2";"DTXSID6040375";"1,2-Butanediol";"Butane-1,2-diol";"C4H10O2";"CCC(O)CO";"InChI=1/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3";"BMRWNKZVCUKKSR-UHFFFAOYSA-N";"90.122";"90.06807956";"0.75";"2.17";"0.95";"1.43";"0.55";"0.02";"0.046"
968;968;"584-84-9";"DTXSID7026156";"Toluene-2,4-diisocyanate";"2,4-Diisocyanato-1-methylbenzene";"C9H6N2O2";"CC1=CC=C(C=C1N=C=O)N=C=O";"InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3";"DVKJHBMWWAPEIU-UHFFFAOYSA-N";"174.159";"174.0429274";"1.48";"N/A";"N/A";"3.02";"0.53";"1";"0.1752"
969;969;"585-34-2";"DTXSID9044825";"3-tert-Butylphenol";"3-tert-Butylphenol";"C10H14O";"CC(C)(C)C1=CC=CC(O)=C1";"InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3";"CYEKUDPFXBLGHH-UHFFFAOYSA-N";"150.221";"150.1044651";"N/A";"4.71";"3.74";"3.91";"0.8";"0.07";"0.1826"
970;970;"58-55-9";"DTXSID5021336";"Theophylline";"1,3-Dimethyl-3,7-dihydro-1H-purine-2,6-dione";"C7H8N4O2";"CN1C2=C(NC=N2)C(=O)N(C)C1=O";"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)";"ZFXYFBGIUFBOJW-UHFFFAOYSA-N";"180.167";"180.0647255";"2.9";"2.57";"N/A";"2";"1";"0";"0.1565"
971;971;"58-56-0";"DTXSID1040792";"Pyridoxine hydrochloride";"4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol--hydrogen chloride (1/1)";"C8H12ClNO3";"CC1=C(O)C(CO)=C(CO)C=N1";"InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H";"ZUFQODAHGAHPFQ-UHFFFAOYSA-N";"205.64";"205.050571";"1.63";"2.83";"2.25";"2.66";"0";"0.12";"0.0161"
972;972;"586-62-9";"DTXSID0027222";"Terpinolene";"1-Methyl-4-(propan-2-ylidene)cyclohex-1-ene";"C10H16";"CC(C)=C1CCC(C)=CC1";"InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3";"MOYAFQVGZZPNRA-UHFFFAOYSA-N";"136.238";"136.1252005";"1.49";"4.89";"3.83";"5.05";"0.77";"N/A";"0.2038"
973;973;"5888-33-5";"DTXSID5052250";"Isobornyl acrylate";"(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-yl prop-2-enoate";"C13H20O2";"[H]C12CCC(C)(C(C1)OC(=O)C=C)C2(C)C";"InChI=1S/C13H20O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h5,9-10H,1,6-8H2,2-4H3/t9-,10-,13+/m1/s1";"PSGCQDPCAWOCSH-BREBYQMCSA-N";"208.301";"208.1463299";"1.63";"N/A";"4.22";"5.27";"0.63";"0.21";"0.1602"
974;974;"58-93-5";"DTXSID2020713";"Hydrochlorothiazide";"6-Chloro-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide";"C7H8ClN3O4S2";"NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl";"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)";"JZUFKLXOESDKRF-UHFFFAOYSA-N";"297.73";"296.9644758";"2.04";"N/A";"N/A";"N/A";"1";"0";"0.0733"
975;975;"58-94-6";"DTXSID0022800";"Chlorothiazide";"6-Chloro-1,1-dioxo-1,2-dihydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide";"C7H6ClN3O4S2";"NS(=O)(=O)C1=CC2=C(C=C1Cl)N=CNS2(=O)=O";"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)";"JBMKAUGHUNFTOL-UHFFFAOYSA-N";"295.71";"294.9488257";"1.47";"N/A";"N/A";"N/A";"1";"0";"0.0157"
977;977;"590-86-3";"DTXSID1021619";"3-Methylbutanal";"3-Methylbutanal";"C5H10O";"CC(C)CC=O";"InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3";"YGHRJJRRZDOVPD-UHFFFAOYSA-N";"86.134";"86.07316494";"1.19";"3.15";"2.67";"4.42";"0.75";"0";"0.0282"
978;978;"591-27-5";"DTXSID3024497";"3-Aminophenol";"3-Aminophenol";"C6H7NO";"NC1=CC(O)=CC=C1";"InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2";"CWLKGDAVCFYWJK-UHFFFAOYSA-N";"109.128";"109.0527638";"2.07";"4.48";"2.48";"3.06";"0.48";"1";"0.0666"
979;979;"594-42-3";"DTXSID6025854";"Perchloromethylmercaptan";"Trichloro(chlorosulfanyl)methane";"CCl4S";"ClSC(Cl)(Cl)Cl";"InChI=1S/CCl4S/c2-1(3,4)6-5";"RYFZYYUIAZYQLC-UHFFFAOYSA-N";"185.87";"183.847482";"3.35";"4.86";"N/A";"4.61";"0.08";"1";"0.0657"
980;980;"59-50-7";"DTXSID4021717";"4-Chloro-3-methylphenol";"4-Chloro-3-methylphenol";"C7H7ClO";"CC1=C(Cl)C=CC(O)=C1";"InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3";"CFKMVGJGLGKFKI-UHFFFAOYSA-N";"142.58";"142.0185425";"1.89";"4.85";"3.8";"4.42";"N/A";"0";"0.2071"
981;981;"59-67-6";"DTXSID1020932";"Nicotinic acid";"Pyridine-3-carboxylic acid";"C6H5NO2";"OC(=O)C1=CC=CN=C1";"InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)";"PVNIIMVLHYAWGP-UHFFFAOYSA-N";"123.111";"123.0320284";"1.25";"2.77";"2.01";"2.57";"0";"0";"0.0205"
982;982;"597-09-1";"DTXSID7041417";"2-Ethyl-2-nitro-1,3-propanediol";"2-Ethyl-2-nitropropane-1,3-diol";"C5H11NO4";"CCC(CO)(CO)N(=O)=O";"InChI=1S/C5H11NO4/c1-2-5(3-7,4-8)6(9)10/h7-8H,2-4H2,1H3";"YADISKICBOYXFS-UHFFFAOYSA-N";"149.146";"149.0688078";"N/A";"N/A";"2.65";"2.5";"0.61";"0.08";"0.0535"
983;983;"5973-71-7";"DTXSID2041626";"3,4-Dimethylbenzaldehyde";"3,4-Dimethylbenzaldehyde";"C9H10O";"CC1=C(C)C=C(C=O)C=C1";"InChI=1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3";"POQJHLBMLVTHAU-UHFFFAOYSA-N";"134.178";"134.0731649";"N/A";"4.15";"3.27";"4.14";"0.49";"0.15";"0.028"
984;984;"598-55-0";"DTXSID8020834";"Methyl carbamate";"Methyl carbamate";"C2H5NO2";"COC(N)=O";"InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)";"GTCAXTIRRLKXRU-UHFFFAOYSA-N";"75.067";"75.03202841";"1.48";"3.58";"1.02";"2.13";"1.08";"0";"0.1374"
985;985;"598-72-1";"DTXSID9027233";"2-Bromopropionic acid";"2-Bromopropanoic acid";"C3H5BrO2";"CC(Br)C(O)=O";"InChI=1/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)";"MONMFXREYOKQTI-UHFFFAOYSA-N";"152.975";"151.947292";"N/A";"3.6";"3.18";"3.09";"0.85";"0.59";"0.1202"
986;986;"598-78-7";"DTXSID0021545";"2-Chloropropanoic acid";"2-Chloropropanoic acid";"C3H5ClO2";"CC(Cl)C(O)=O";"InChI=1/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)";"GAWAYYRQGQZKCR-UHFFFAOYSA-N";"108.52";"107.9978071";"2.13";"2.93";"2.45";"2.76";"0.89";"0";"0.0562"
988;988;"598-98-1";"DTXSID4027234";"Methyl pivalate";"Methyl 2,2-dimethylpropanoate";"C6H12O2";"COC(=O)C(C)(C)C";"InChI=1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3";"CNMFHDIDIMZHKY-UHFFFAOYSA-N";"116.16";"116.0837296";"N/A";"3.53";"1.72";"2.92";"0.81";"-0.02";"0.0778"
989;989;"599-64-4";"DTXSID3022536";"4-Cumylphenol";"4-(2-Phenylpropan-2-yl)phenol";"C15H16O";"CC(C)(C1=CC=CC=C1)C1=CC=C(O)C=C1";"InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3";"QBDSZLJBMIMQRS-UHFFFAOYSA-N";"212.292";"212.1201151";"N/A";"5.08";"4.53";"4.88";"0.84";"0";"0.4102"
991;991;"1960-12-8";"DTXSID9026342";"2-Phenylethanol";"2-Phenylethan-1-ol";"C8H10O";"OCCC1=CC=CC=C1";"InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2";"WRMNZCZEMHIOCP-UHFFFAOYSA-N";"122.167";"122.0731649";"1.83";"3.52";"2.41";"3.46";"0.52";"0";"0.0921"
992;992;"60-24-2";"DTXSID4026343";"2-Mercaptoethanol";"2-Sulfanylethan-1-ol";"C2H6OS";"OCCS";"InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2";"DGVVWUTYPXICAM-UHFFFAOYSA-N";"78.13";"78.01393599";"2.5";"3.81";"N/A";"2.42";"0.98";"0";"-"
993;993;"603-35-0";"DTXSID5026251";"Triphenylphosphine";"Triphenylphosphane";"C18H15P";"C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=CC=CC=C1";"InChI=1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H";"RIOQSEWOXXDEQQ-UHFFFAOYSA-N";"262.292";"262.0911375";"2.57";"N/A";"N/A";"N/A";"0.2";"0";"0.1998"
994;994;"60506-81-2";"DTXSID7041887";"Dipentaerythritol pentaacrylate";"2-{[2-(Hydroxymethyl)-3-[(prop-2-enoyl)oxy]-2-{[(prop-2-enoyl)oxy]methyl}propoxy]methyl}-2-{[(prop-2-enoyl)oxy]methyl}propane-1,3-diyl diprop-2-enoate";"C25H32O12";"OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C";"InChI=1S/C25H32O12/c1-6-19(27)33-14-24(11-26,15-34-20(28)7-2)12-32-13-25(16-35-21(29)8-3,17-36-22(30)9-4)18-37-23(31)10-5/h6-10,26H,1-5,11-18H2";"INXWLSDYDXPENO-UHFFFAOYSA-N";"524.519";"524.1893765";"N/A";"N/A";"N/A";"N/A";"1.1";"0.29";"0.2932"
995;995;"60-80-0";"DTXSID6021117";"Phenazone";"1,5-Dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one";"C11H12N2O";"CN1N(C(=O)C=C1C)C1=CC=CC=C1";"InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3";"VEQOALNAAJBPNY-UHFFFAOYSA-N";"188.23";"188.094963";"2.04";"3.99";"N/A";"3.51";"0.93";"0";"0.0247"
996;996;"609-14-3";"DTXSID2033493";"Ethyl-2-methyl acetoacetate";"Ethyl 2-methyl-3-oxobutanoate";"C7H12O3";"CCOC(=O)C(C)C(C)=O";"InChI=1/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3";"FNENWZWNOPCZGK-UHFFFAOYSA-N";"144.17";"144.0786442";"N/A";"3.05";"2.1";"3.2";"0.8";"0.08";"0.021"
997;997;"611-06-3";"DTXSID3024998";"2,4-Dichloronitrobenzene";"2,4-Dichloro-1-nitrobenzene";"C6H3Cl2NO2";"[O-][N+](=O)C1=CC=C(Cl)C=C1Cl";"InChI=1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H";"QUIMTLZDMCNYGY-UHFFFAOYSA-N";"192";"190.9540837";"N/A";"4.66";"3.99";"4.73";"0.35";"1";"0.0655"
998;998;"611-14-3";"DTXSID2050403";"1-Ethyl-2-methylbenzene";"1-Ethyl-2-methylbenzene";"C9H12";"CCC1=CC=CC=C1C";"InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3";"HYFLWBNQFMXCPA-UHFFFAOYSA-N";"120.195";"120.0939004";"N/A";"4.27";"3.58";"4.03";"0.47";"N/A";"0.068"
999;999;"611-20-1";"DTXSID3041661";"2-Hydroxybenzonitrile";"2-Hydroxybenzonitrile";"C7H5NO";"OC1=C(C=CC=C1)C#N";"InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H";"CHZCERSEMVWNHL-UHFFFAOYSA-N";"119.123";"119.0371138";"N/A";"4.31";"3.04";"3.31";"0.29";"0.13";"0.0846"
1000;1000;"612-83-9";"DTXSID1020433";"3,3'-Dichlorobenzidine dihydrochloride";"3,3'-Dichloro[1,1'-biphenyl]-4,4'-diamine--hydrogen chloride (1/2)";"C12H12Cl4N2";"NC1=C(Cl)C=C(C=C1)C1=CC(Cl)=C(N)C=C1";"InChI=1S/C12H10Cl2N2.2ClH/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8;;/h1-6H,15-16H2;2*1H";"BXAONUZFBUNTQR-UHFFFAOYSA-N";"326.04";"323.9754592";"N/A";"5.38";"4.67";"5.08";"0.74";"1.07";"0.2943"
1001;1001;"614-45-9";"DTXSID9024699";"tert-Butyl perbenzoate";"tert-Butyl benzenecarboperoxoate";"C11H14O3";"CC(C)(C)OOC(=O)C1=CC=CC=C1";"InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3";"GJBRNHKUVLOCEB-UHFFFAOYSA-N";"194.23";"194.0942943";"2.28";"N/A";"N/A";"N/A";"0.45";"1";"0.2328"
1002;1002;"616-38-6";"DTXSID9029192";"Dimethyl carbonate";"Dimethyl carbonate";"C3H6O3";"COC(=O)OC";"InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3";"IEJIGPNLZYLLBP-UHFFFAOYSA-N";"90.078";"90.03169405";"0.84";"N/A";"N/A";"N/A";"1.02";"0.34";"0.0167"
1003;1003;"616-45-5";"DTXSID8027246";"2-Pyrrolidinone";"Pyrrolidin-2-one";"C4H7NO";"O=C1CCCN1";"InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)";"HNJBEVLQSNELDL-UHFFFAOYSA-N";"85.106";"85.05276385";"2.41";"2.95";"1.32";"2.22";"0.8";"0.03";"0.0745"
1004;1004;"61-82-5";"DTXSID0020076";"Amitrole";"1H-1,2,4-Triazol-3-amine";"C2H4N4";"NC1=NNC=N1";"InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)";"KLSJWNVTNUYHDU-UHFFFAOYSA-N";"84.082";"84.04359615";"1.88";"N/A";"N/A";"N/A";"0.73";"0";"0.1041"
1005;1005;"618-88-2";"DTXSID7041540";"5-Nitroisophthalic acid";"5-Nitrobenzene-1,3-dicarboxylic acid";"C8H5NO6";"OC(=O)C1=CC(=CC(=C1)C(O)=O)N(=O)=O";"InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)";"NBDAHKQJXVLAID-UHFFFAOYSA-N";"211.129";"211.0116869";"N/A";"3.79";"2.07";"3.95";"0.37";"0.86";"0.0862"
1006;1006;"620-17-7";"DTXSID0022480";"3-Ethylphenol";"3-Ethylphenol";"C8H10O";"CCC1=CC=CC(O)=C1";"InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3";"HMNKTRSOROOSPP-UHFFFAOYSA-N";"122.167";"122.0731649";"N/A";"4.18";"3.29";"3.76";"0.44";"0.07";"0.054"
1007;1007;"620-22-4";"DTXSID6026167";"3-Methylbenzonitrile";"3-Methylbenzonitrile";"C8H7N";"CC1=CC(=CC=C1)C#N";"InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3";"BOHCMQZJWOGWTA-UHFFFAOYSA-N";"117.151";"117.0578492";"1.59";"4.35";"2.75";"3.3";"0.12";"0";"0.0994"
1008;1008;"62-23-7";"DTXSID3020966";"4-Nitrobenzoic acid";"4-Nitrobenzoic acid";"C7H5NO4";"OC(=O)C1=CC=C(C=C1)N(=O)=O";"InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)";"OTLNPYWUJOZPPA-UHFFFAOYSA-N";"167.12";"167.0218576";"1.93";"3.26";"2.79";"3.6";"0.29";"1";"0.0289"
1009;1009;"622-96-8";"DTXSID9029194";"4-Ethyltoluene";"1-Ethyl-4-methylbenzene";"C9H12";"CCC1=CC=C(C)C=C1";"InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3";"JRLPEMVDPFPYPJ-UHFFFAOYSA-N";"120.195";"120.0939004";"1.39";"4.44";"3.49";"4.03";"0.37";"0";"0.0315"
1010;1010;"622-97-9";"DTXSID3020889";"4-Methylstyrene";"1-Ethenyl-4-methylbenzene";"C9H10";"CC1=CC=C(C=C)C=C1";"InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3";"JLBJTVDPSNHSKJ-UHFFFAOYSA-N";"118.179";"118.0782503";"1.72";"4.21";"3.38";"4.48";"0.39";"N/A";"0.0624"
1011;1011;"62-38-4";"DTXSID7021150";"Phenylmercuric acetate";"(Acetato-kappaO)(phenyl)mercury";"C8H8HgO2";"CC(=O)O[Hg]C1=CC=CC=C1";"InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1";"XEBWQGVWTUSTLN-UHFFFAOYSA-M";"336.74";"338.023072";"N/A";"N/A";"N/A";"N/A";"0.6";"N/A";"0.3356"
1013;1013;"624-41-9";"DTXSID2027254";"2-Methylbutyl acetate";"2-Methylbutyl acetate";"C7H14O2";"CCC(C)COC(C)=O";"InChI=1/C7H14O2/c1-4-6(2)5-9-7(3)8/h6H,4-5H2,1-3H3";"XHIUFYZDQBSEMF-UHFFFAOYSA-N";"130.187";"130.0993797";"N/A";"3.32";"2.39";"3.61";"0.76";"0.03";"0.0226"
1014;1014;"624-48-6";"DTXSID4040765";"Dimethyl maleate";"Dimethyl (2Z)-but-2-enedioate";"C6H8O4";"COC(=O)C=CC(=O)OC";"InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3-";"LDCRTTXIJACKKU-ARJAWSKDSA-N";"144.126";"144.0422587";"1.81";"2.58";"2.23";"3.6";"0.68";"0.05";"0.1544"
1015;1015;"625-55-8";"DTXSID2027258";"Isopropyl formate";"Propan-2-yl formate";"C4H8O2";"CC(C)OC=O";"InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3";"RMOUBSOVHSONPZ-UHFFFAOYSA-N";"88.106";"88.0524295";"N/A";"N/A";"1.7";"N/A";"0.73";"N/A";"0.0729"