Friday, March 2, 2012

Computational Toxicology Research Program




Chemical Name: Quaternary ammonium compounds, (oxydi-2,1-ethanediyl)bis[coco alkyldimethyl, dichlorides
IUPAC Name:
CAS RN: 68607-28-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Quaternary ammonium compounds, pentamethyltallow alkyltrimethylenedi-, dichlorides
IUPAC Name:
CAS RN: 68607-29-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Residues, petroleum, topping plant, low-sulfur
IUPAC Name:
CAS RN: 68607-30-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Sulfonic acids, petroleum, sodium salts
IUPAC Name:
CAS RN: 68608-26-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Ethane, 1,2-dichloro-, manuf. of, by-products from, distn. lights
IUPAC Name:
CAS RN: 68608-59-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenamine, 2-ethyl-N-(2-ethylphenyl)-, (tripropenyl) derivs.
IUPAC Name: 3,5-diallyl-N-(3-allyl-2-ethylphenyl)-2-ethylaniline
CAS RN: 68608-77-5
Description: mixture or formulation
STRUCTURE Formula: C25H31N
Molecular Weight: 345.5203
SMILES: C=CCC1=CC(CC=C)=C(CC)C(NC2=C(CC)C(CC=C)=CC=C2)=C1
Note: mixture of tripropenyl isomers, structure shown 3,5-diallyl-N-(3-allyl-2-ethylphenyl)-2-ethylaniline


Chemical Name: Benzene, C6-12-alkyl derivs.
IUPAC Name: nonylbenzene
CAS RN: 68608-80-0
Description: mixture or formulation
STRUCTURE Formula: C15H24
Molecular Weight: 204.3511
SMILES: CCCCCCCCCC1=CC=CC=C1
Note: mixture of alkyl benzenes, structure shown C-9


Chemical Name: Benzene, ethylenated, by-products from
IUPAC Name:
CAS RN: 68608-82-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenesulfonic acid, mono-C11-13-branched alkyl derivs.
IUPAC Name: 4-(1-ethyl-2,4,6-trimethylheptyl)benzenesulfonic acid
CAS RN: 68608-88-8
Description: mixture or formulation
STRUCTURE Formula: C18H30O3S
Molecular Weight: 326.494
SMILES: O=S(C1=CC=C(C(C(C)CC(C)CC(C)C)CC)C=C1)(O)=O
Note: mixture of branched alkyl benzenesulfonic acids ; structure shown C-12


Chemical Name: Cyclohexane, oxidized, non-acidic by-products, distn. residues
IUPAC Name:
CAS RN: 68609-04-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Cyclohexane, oxidized, non-acidic by-products, distn. lights
IUPAC Name:
CAS RN: 68609-05-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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