Computational Toxicology Research Program

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Chemical Name: 2,5-Pyrrolidinedione, 1-[2-[[2-[[2-[(2-aminoethyl)amino]ethyl]amino]ethyl]amino]ethyl]-, monopolyisobutenyl derivs.
IUPAC Name: 1-(2-{[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]amino}ethyl)-3-(2-methylprop-2-en-1-yl)pyrrolidine-2,5-dione
CAS RN: 67762-72-5
Description: single chemical compound
STRUCTURE Formula: C16H31N5O2
Molecular Weight: 325.4496
SMILES: O=C(CC1CC(C)=C)N(CCNCCNCCNCCN)C1=O
Note:

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Chemical Name: 2,5-Furandione, dihydro-, monopolyisobutylene derivs.
IUPAC Name: 3-(2-methylprop-2-en-1-yl)dihydrofuran-2,5-dione
CAS RN: 67762-77-0
Description: single chemical compound
STRUCTURE Formula: C8H10O3
Molecular Weight: 154.1632
SMILES: O=C1OC(CC1CC(C)=C)=O
Note:

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Chemical Name: 2,5-Furandione, dihydro-, monopolybutenyl derivs.
IUPAC Name: 3-but-3-en-1-yldihydrofuran-2,5-dione
CAS RN: 67762-79-2
Description: single chemical compound
STRUCTURE Formula: C8H10O3
Molecular Weight: 154.1632
SMILES: O=C1OC(CC1CCC=C)=O
Note:

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Chemical Name: Phosphoric acid, mono(2-ethylhexyl) ester, compd. with tert-dodecanamine
IUPAC Name: 2-ethylhexyl dihydrogen phosphate - 9,9-dimethyldecan-1-amine (1:1)
CAS RN: 67763-14-8
Description: single chemical compound
STRUCTURE Formula: C20H46NO4P
Molecular Weight: 395.5573
SMILES: O=P(O)(O)OCC(CC)CCCC.NCCCCCCCCC(C)(C)C
Note:

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Chemical Name: Benzene, C10-13-alkyl derivs.
IUPAC Name: (1-ethylnonyl)benzene
CAS RN: 67774-74-7
Description: mixture or formulation
STRUCTURE Formula: C17H28
Molecular Weight: 232.4042
SMILES: CCCCCCCCC(CC)C1=CC=CC=C1
Note: mixture of alkylbenzene with attachments to benzene ring anywhere but terminal C; structure shown C-3, structure shown C-11with C-3 attachment

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Chemical Name: Quaternary ammonium compounds, bis(hydroxyethyl)methyltallow alkyl, chlorides
IUPAC Name:
CAS RN: 67784-77-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: 4H-Pyran-4-one, tetrahydro-3,5-bis(hydroxymethyl)-
IUPAC Name: 3,5-bis(hydroxymethyl)tetrahydro-4H-pyran-4-one
CAS RN: 67845-26-5
Description: single chemical compound
STRUCTURE Formula: C7H12O4
Molecular Weight: 160.1678
SMILES: O=C1C(CO)COCC1CO
Note:

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Chemical Name: Zincate(2-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, diammonium, (OC-6-21-)-
IUPAC Name: diammonium zinc 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate
CAS RN: 67859-51-2
Description: single chemical compound
STRUCTURE Formula: C10H20N4O8Zn
Molecular Weight: 389.6968
SMILES: O=C([O-])CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O.[Zn+2].[NH4+].[NH4+]
Note:

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Chemical Name: Distillates, petroleum, heavy arom.
IUPAC Name:
CAS RN: 67891-79-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Distillates, petroleum, light arom.
IUPAC Name:
CAS RN: 67891-80-9
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: 1-Octacosanol, aluminum salt
IUPAC Name: aluminum trioctacosan-1-olate
CAS RN: 67905-27-5
Description: single chemical compound
STRUCTURE Formula: C84H171AlO3
Molecular Weight: 1256.2363
SMILES: [O-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Al+3]
Note: parent [557-61-9]

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Chemical Name: 1-Hexacosanol, aluminum salt
IUPAC Name: aluminum trihexacosan-1-olate
CAS RN: 67905-28-6
Description: single chemical compound
STRUCTURE Formula: C78H159AlO3
Molecular Weight: 1172.0768
SMILES: [O-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[O-]CCCCCCCCCCCCCCCCCCCCCCCCCC.[Al+3]
Note: parent [506-52-5]

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