Computational Toxicology Research Program

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Chemical Name: Cyclopentene, heptachloro-
IUPAC Name: 1,2,3,3,4,4,5-heptachlorocyclopentene
CAS RN: 62111-47-1
Description: mixture or formulation
STRUCTURE Formula: C5HCl7
Molecular Weight: 309.2324
SMILES: ClC1=C(Cl)C(Cl)(Cl)C(Cl)(Cl)C1Cl
Note: mixture of heptachloro compounds, structure shown 1,2,3,3,4,4,5-

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Chemical Name: 2,5-Pyrrolidinedione, 1,1'-[iminobis(2,1-ethanediylimino-2,1-ethanediyl)]bis[3-(octadecenyl)-
IUPAC Name: 1,1'-[iminobis(ethane-2,1-diyliminoethane-2,1-diyl)]bis{3-[(1E)-octadec-1-en-1-yl]pyrrolidine-2,5-dione}
CAS RN: 64051-50-9
Description: mixture or formulation
STRUCTURE Formula: C52H95N5O4
Molecular Weight: 854.3418
SMILES: O=C(C(/C=C/CCCCCCCCCCCCCCCC)C1)N(CCNCCNCCNCCN(C2=O)C(C(/C=C/CCCCCCCCCCCCCCCC)C2)=O)C1=O
Note: stereochem, mixture of octadecenyl isomers, structure shown 1-

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Chemical Name: Propanoic acid, 3-(dodecylthio)-, oxybis(2,1-ethanediyloxy-2,1-ethanediyl) ester
IUPAC Name: oxybis(ethane-2,1-diyloxyethane-2,1-diyl) bis(3-(dodecylthio)propionate)
CAS RN: 64253-30-1
Description: single chemical compound
STRUCTURE Formula: C38H74O7S2
Molecular Weight: 707.12
SMILES: O=C(OCCOCCOCCOCCOC(CCSCCCCCCCCCCCC)=O)CCSCCCCCCCCCCCC
Note:

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Chemical Name: 2-Naphthalenesulfonic acid, 7-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)azo]phenyl]azo]-, compd. with 2,2',2''-nitrilotris[ethanol] (1:2)
IUPAC Name: 7-amino-4-hydroxy-3-[(E)-{4-[(E)-(4-sulfophenyl)diazenyl]phenyl}diazenyl]naphthalene-2-sulfonic acid - 2,2',2''-nitrilotriethanol (1:2)
CAS RN: 64683-40-5
Description: single chemical compound
STRUCTURE Formula: C34H47N7O13S2
Molecular Weight: 825.9061
SMILES: O=S(C2=CC1=C(C(O)=C2/N=N/C3=CC=C(/N=N/C4=CC=C(S(=O)(O)=O)C=C4)C=C3)C=CC(N)=C1)(O)=O.OCCN(CCO)CCO.OCCN(CCO)CCO
Note: parent [63147-42-2]

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Chemical Name: Distillates, petroleum, acid-treated light
IUPAC Name:
CAS RN: 64742-14-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Distillates, petroleum, clay-treated heavy naphthenic
IUPAC Name:
CAS RN: 64742-44-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, compd. with 1,2-ethanediamine (2:1)
IUPAC Name: 3,4,5,6-tetrabromophthalic acid - ethane-1,2-diamine (2:1)
CAS RN: 66046-78-4
Description: single chemical compound
STRUCTURE Formula: C18H12Br8N2O8
Molecular Weight: 1023.5285
SMILES: O=C(O)C1=C(Br)C(Br)=C(Br)C(Br)=C1C(O)=O.O=C(O)C2=C(Br)C(Br)=C(Br)C(Br)=C2C(O)=O.NCCN
Note: parent [13810-83-8]

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Chemical Name: Fatty acids, tallow, hydrogenated, calcium salts
IUPAC Name:
CAS RN: 66071-81-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: 2-Propenoic acid, butyl ester, telomer with 1,4-diethenylbenzene, 1-dodecanethiol and ethenylbenzene
IUPAC Name:
CAS RN: 67338-64-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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