Friday, March 2, 2012

Computational Toxicology Research Program




Chemical Name: Sulfuric acid, mono-C8-30-alkyl esters, compds. with triethanolamine
IUPAC Name:
CAS RN: 68412-83-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, C5-10, esters with pentaerythritol
IUPAC Name:
CAS RN: 68424-31-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Fatty acids, C14-22
IUPAC Name:
CAS RN: 68424-37-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Fatty acids, C16-18, sodium salts
IUPAC Name:
CAS RN: 68424-38-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Glycerides, C16-22 and C18-unsatd.
IUPAC Name:
CAS RN: 68424-60-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides
IUPAC Name: N-benzyl-N,N-dimethyltetradecan-1-aminium chloride
CAS RN: 68424-85-1
Description: mixture or formulation
STRUCTURE Formula: C23H42ClN
Molecular Weight: 368.0393
SMILES: C[N+](CC1=CC=CC=C1)(C)CCCCCCCCCCCCCC.[Cl-]
Note: ammonium, mixture of alkyl amines, structure shown C-14


Chemical Name: Rosin, distn. overheads
IUPAC Name:
CAS RN: 68425-08-1
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Polysulfides, di-tert-nonyl
IUPAC Name: bis(1,1,2,3,3-pentamethylbutyl)trisulfane
CAS RN: 68425-16-1
Description: mixture or formulation
STRUCTURE Formula: C18H38S3
Molecular Weight: 350.6893
SMILES: CC(C(C)C(C)(C)SSSC(C)(C)C(C)C(C)(C)C)(C)C
Note: mixture of sulfides with varying number of sulfides (5-8) with S 3-5 predominating; structure shown S3


Chemical Name: Syrups, hydrolyzed starch, hydrogenated
IUPAC Name:
CAS RN: 68425-17-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Gasoline, natural gas, natural
IUPAC Name:
CAS RN: 68425-31-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Petrolatum, petroleum, oxidized, calcium salt
IUPAC Name:
CAS RN: 68425-34-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Amides, soya, N,N-bis(hydroxyethyl)
IUPAC Name:
CAS RN: 68425-47-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Sulfonic acids, C14-16-alkane hydroxy and C14-16-alkene, sodium salts
IUPAC Name:
CAS RN: 68439-57-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Amines, polyethylenepoly-, reaction products with succinic anhydride polybutenyl derivs.
IUPAC Name:
CAS RN: 68439-80-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Bone, ash
IUPAC Name:
CAS RN: 68439-86-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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