Thursday, March 1, 2012

Computational Toxicology Research Program




Chemical Name: Carbamic acid, butyl-, 3-iodo-2-propynyl ester
IUPAC Name: 3-iodoprop-2-yn-1-yl butylcarbamate
CAS RN: 55406-53-6
Description: single chemical compound
STRUCTURE Formula: C8H12INO2
Molecular Weight: 281.0909
SMILES: O=C(NCCCC)OCC#CI
Note:


Chemical Name: Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-
IUPAC Name: 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid
CAS RN: 55701-05-8
Description: single chemical compound
STRUCTURE Formula: C8H10Cl2O2
Molecular Weight: 209.0698
SMILES: O=C(O)C1C(C)(C)C1/C=C(Cl)/Cl
Note: mixture of R,S racemers, structure shown without stereochem


Chemical Name: Benzenamine, N-(1-ethylpropyl)-4,5-dimethyl-
IUPAC Name: N-(1-ethylpropyl)-3,4-dimethylaniline
CAS RN: 56038-89-2
Description: single chemical compound
STRUCTURE Formula: C13H21N
Molecular Weight: 191.3125
SMILES: CC1=C(C)C=C(NC(CC)CC)C=C1
Note:


Chemical Name: Phosphoric acid, (1,1-dimethylethyl)phenyl diphenyl ester
IUPAC Name: 4-tert-butylphenyl diphenyl phosphate
CAS RN: 56803-37-3
Description: mixture or formulation
STRUCTURE Formula: C22H23O4P
Molecular Weight: 382.3894
SMILES: O=P(OC2=CC=CC=C2)(OC3=CC=C(C(C)(C)C)C=C3)OC1=CC=CC=C1
Note: mixture of 2,3,and 4-tert-butylphenyl diphenyl phosphates,structure shown 4-tert-butylphenyl diphenyl phosphate [981-40-8]


Chemical Name: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4-[[2-[(2-ethylhexyl)oxy]-2-oxoethyl]thio]-4-methyl-7-oxo-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 10-ethyl-4-({2-[(2-ethylhexyl)oxy]-2-oxoethyl}thio)-4-methyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
CAS RN: 57583-34-3
Description: single chemical compound
STRUCTURE Formula: C31H60O6S3Sn
Molecular Weight: 743.7095
SMILES: O=C(OCC(CC)CCCC)CS[Sn](SCC(OCC(CC)CCCC)=O)(C)SCC(OCC(CC)CCCC)=O
Note:


Chemical Name: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 10-ethyl-4,4-dimethyl-7-oxo-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 10-ethyl-4,4-dimethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecan-1-oate
CAS RN: 57583-35-4
Description: single chemical compound
STRUCTURE Formula: C22H44O4S2Sn
Molecular Weight: 555.4224
SMILES: O=C(OCC(CC)CCCC)CS[Sn](C)(C)SCC(OCC(CC)CCCC)=O
Note:


Chemical Name: 9-Octadecenoic acid (9Z)-, 2-ethyl-2-[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester
IUPAC Name: 2,2-bis{[(9Z)-octadec-9-enoyloxy]methyl}butyl (9Z)-octadec-9-enoate
CAS RN: 57675-44-2
Description: single chemical compound
STRUCTURE Formula: C60H110O6
Molecular Weight: 927.5118
SMILES: O=C(CCCCCCC/C=CCCCCCCCC)OCC(COC(CCCCCCC/C=CCCCCCCCC)=O)(COC(CCCCCCC/C=CCCCCCCCC)=O)CC
Note: stereochem


Chemical Name: Chromate(3-), bis[3-(hydroxy-.kappa.O)-4-[[2-(hydroxy-.kappa.O)-1-naphthalenyl]azo-.kappa.N1]-7-nitro-1-naphthalenesulfonato(3-)]-, trisodium
IUPAC Name: trisodium bis[3-(hydroxy-kO)-4-{(Z)-[2-(hydroxy-kO)-5,8-dihydronaphthalen-1-yl]diazenyl}-8-nitro-5,8-dihydronaphthalene-1-sulfonato(2-)]chromate(3-)
CAS RN: 57693-14-8
Description: single chemical compound
STRUCTURE Formula: C40H30CrN6Na3O14S2
Molecular Weight: 1003.7934
SMILES: O=S(C1=CC(O[Cr-3]6%10OC5=C(N=N/C8=C(O%10)C=CC9=C8CC=CC9)C(CC=CC7[N+]([O-])=O)=C7C(S(=O)(O)=O)=C5)=C(N=N/C3=C(O6)C=CC4=C3CC=CC4)C2=C1C([N+]([O-])=O)C=CC2)(O)=O.[Na+].[Na+].[Na+]
Note: C.I. 15711:1


Chemical Name: Naphthalenesulfonic acid, dinonyl-, calcium salt
IUPAC Name: calcium bis(2,3-dinonylnaphthalene-1-sulfonate)
CAS RN: 57855-77-3
Description: single chemical compound
STRUCTURE Formula: C56H86CaO6S2
Molecular Weight: 959.4864
SMILES: [O-]S(C1=C(CCCCCCCCC)C(CCCCCCCCC)=CC2=C1C=CC=C2)(=O)=O.[O-]S(C3=C(CCCCCCCCC)C(CCCCCCCCC)=CC4=C3C=CC=C4)(=O)=O.[Ca+2]
Note: mixture of isomers, structure shown 2,3-


Chemical Name: Phosphonic acid, [2-[[(2-chloroethoxy)(2-chloroethyl)phosphinyl]oxy]ethyl]-, bis(2-chloroethyl) ester
IUPAC Name: 2-[bis(2-chloroethoxy)phosphoryl]ethyl 2-chloroethyl (2-chloroethyl)phosphonate
CAS RN: 58823-09-9
Description: single chemical compound
STRUCTURE Formula: C10H20Cl4O6P2
Molecular Weight: 440.0217
SMILES: O=P(OCCCl)(CCOP(OCCCl)(CCCl)=O)OCCCl
Note:


Chemical Name: 9-Octadecenoic acid (9Z)-, 2-mercaptoethyl ester
IUPAC Name: 2-mercaptoethyl (9Z)-octadec-9-enoate
CAS RN: 59118-78-4
Description: single chemical compound
STRUCTURE Formula: C20H38O2S
Molecular Weight: 342.5795
SMILES: O=C(CCCCCCC/C=CCCCCCCCC)OCCS
Note: stereochem


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