Thursday, March 1, 2012

Computational Toxicology Research Program




Chemical Name: Fatty acids, C10-16
IUPAC Name:
CAS RN: 68002-90-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Amines, C14-18-alkyl
IUPAC Name:
CAS RN: 68037-91-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Amines, C8-18 and C18-unsatd. alkyl
IUPAC Name:
CAS RN: 68037-94-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Amines, C16-18 and C18-unsatd. alkyl
IUPAC Name:
CAS RN: 68037-95-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, vegetable-oil, esters with neopentyl glycol
IUPAC Name:
CAS RN: 68038-32-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: 1,6-Hexanediaminium, N,N,N',N'-tetrabutyl-N,N'-diethyl-, bis(ethyl sulfate)
IUPAC Name: N,N,N',N'-tetrabutyl-N,N'-diethylhexane-1,6-diaminium bis(ethyl sulfate)
CAS RN: 68052-49-3
Description: single chemical compound
STRUCTURE Formula: C30H69N2O8S2
Molecular Weight: 684.9995
SMILES: CCCC[N+](CCCC)(CC)CCCCCC[N+](CCCC)(CC)CCCC.O=S([O-])(OCC)=O.O=S([O-])(OCC)=O
Note: ammonium


Chemical Name: Benzene, polypropene derivs.
IUPAC Name:
CAS RN: 68081-77-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenesulfonic acid, mono-C10-16-alkyl derivs., sodium salts
IUPAC Name: sodium 4-(1-ethylnonyl)benzenesulfonate
CAS RN: 68081-81-2
Description: mixture or formulation
STRUCTURE Formula: C17H27NaO3S
Molecular Weight: 334.4492
SMILES: [O-]S(C1=CC=C(C(CC)CCCCCCCC)C=C1)(=O)=O.[Na+]
Note: average chain length is 11.3-11.8; structure shown C 11 [27636-75-5]; parent [68584-22-5]


Chemical Name: Oxirane, mono[(C10-16-alkyloxy)methyl] derivs.
IUPAC Name:
CAS RN: 68081-84-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Phenol, nonyl derivs.
IUPAC Name: 4-nonylphenol
CAS RN: 68081-86-7
Description: mixture or formulation
STRUCTURE Formula: C15H24O
Molecular Weight: 220.354
SMILES: CCCCCCCCCC1=CC=C(O)C=C1
Note: mixture of o-, m- ,p- nonyl isomers, structure shown p- straight chain [104-40-5]


Chemical Name: Sulfuric acid, mono-C10-16-alkyl esters, ammonium salts
IUPAC Name:
CAS RN: 68081-96-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Sulfuric acid, mono-C14-18-alkyl esters, sodium salts
IUPAC Name:
CAS RN: 68081-98-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, vegetable-oil, sodium salts
IUPAC Name:
CAS RN: 68082-64-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Lard, oil, Me esters
IUPAC Name:
CAS RN: 68082-78-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Decanoic acid, mixed esters with heptanoic acid, isovaleric acid, octanoic acid and pentaerythritol
IUPAC Name:
CAS RN: 68130-51-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Decanoic acid, mixed esters with heptanoic acid, octanoic acid and trimethylolpropane
IUPAC Name:
CAS RN: 68130-53-0
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Humic acids, sodium salts
IUPAC Name:
CAS RN: 68131-04-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Hydrocarbon oils, process blends
IUPAC Name:
CAS RN: 68131-05-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Naphthenic acids, reaction products with diethylenetriamine
IUPAC Name:
CAS RN: 68131-13-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Sulfite liquors and Cooking liquors, green
IUPAC Name:
CAS RN: 68131-30-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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