Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: Sulfonic acids, C10-18-alkane, Ph esters
IUPAC Name:
CAS RN: 70775-94-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Amides, coco, N-[3-(dimethylamino)propyl], alkylation products with chloroacetic acid, sodium salts
IUPAC Name:
CAS RN: 70851-07-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Hexanedinitrile, hydrogenated, high-boiling fraction, ethoxylated
IUPAC Name:
CAS RN: 70892-54-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-[2-[bis(2-aminoethyl)methylammonio]ethyl]-.omega.-hydroxy-, N,N'-di-C14-18 acyl derivs., Me sulfates (salts)
IUPAC Name:
CAS RN: 70914-09-9
Description: macromolecule
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Isononanoic acid, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 7-methyloctanoate
CAS RN: 71566-49-9
Description: mixture or formulation
STRUCTURE Formula: C17H34O2
Molecular Weight: 270.4507
SMILES: O=C(OCC(CC)CCCC)CCCCCC(C)C
Note: mixture of isononyl isomers, structure shown 7-methyloctyl


Chemical Name: Fatty acids, coco, distn. residues
IUPAC Name:
CAS RN: 72379-25-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Grease, sulfurized
IUPAC Name:
CAS RN: 72480-61-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Imidazolium compounds, 2-C13-17-alkyl-1-(2-C14-18 amidoethyl)-4,5-dihydro-3-methyl, Me sulfates
IUPAC Name: 3-methyl-1,2-dipentadecyl-4,5-dihydro-1H-imidazol-3-ium methyl sulfate
CAS RN: 72623-82-6
Description: mixture or formulation
STRUCTURE Formula: C35H72N2O4S
Molecular Weight: 617.0222
SMILES: CCCCCCCCCCCCCCCN1C(CCCCCCCCCCCCCCC)=[N+](C)CC1.O=S([O-])(OC)=O
Note: mixture of alkyl imodazolium compounds, structure shown C-15


Chemical Name: Lubricating oils, petroleum, C15-30, hydrotreated neutral oil-based, contg. solvent deasphalted residual oil
IUPAC Name:
CAS RN: 72623-84-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Imidazolium compounds, 2-(C17 and C17-unsatd. alkyl)-1-[2-(C18 and C18-unsatd. amido)ethyl]-4,5-dihydro-1-methyl, Me sulfates
IUPAC Name: 1,2-diheptadecyl-3-methyl-4,5-dihydro-1H-imidazol-3-ium methyl sulfate
CAS RN: 72749-55-4
Description: mixture or formulation
STRUCTURE Formula: C39H80N2O4S
Molecular Weight: 673.1285
SMILES: C[N+]1=C(CCCCCCCCCCCCCCCCC)N(CCCCCCCCCCCCCCCCC)CC1.O=S([O-])(OC)=O
Note: mixture of alkyl imodazolium compounds, structure shown C-17 satd


Chemical Name: Glycine, N-(C12-22-alkylsulfonyl) derivs., monosodium salts
IUPAC Name: sodium 16-[(carboxymethyl)amino]hexadecane-1-sulfonate
CAS RN: 72828-38-7
Description: mixture or formulation
STRUCTURE Formula: C18H36NNaO5S
Molecular Weight: 401.5369
SMILES: O=C(CNCCCCCCCCCCCCCCCCS(=O)([O-])=O)O.[Na+]
Note: mixture of alkylsulfonates, structure shown C-16


Chemical Name: Fats and Glyceridic oils, vegetable-oil, glyceride and tocopherol fraction
IUPAC Name:
CAS RN: 72869-74-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Glycine, N-(C12-22-alkylsulfonyl) derivs., compds. with triethanolamine (1:1)
IUPAC Name: N-(16-sulfohexadecyl)glycine - 2,2',2''-nitrilotriethanol (1:1)
CAS RN: 72906-05-9
Description: mixture or formulation
STRUCTURE Formula: C24H52N2O8S
Molecular Weight: 528.7433
SMILES: O=C(CNCCCCCCCCCCCCCCCCS(=O)(O)=O)O.OCCN(CCO)CCO
Note: mixture of alkylsulfonates, structure shown C-16


Chemical Name: Glycine, N-(naphthenylsulfonyl) derivs., compds. with triethanolamine (1:1)
IUPAC Name:
CAS RN: 72906-08-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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