Computational Toxicology Research Program

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Chemical Name: Benzene, (1-methylethyl)-, distn. residues, bis(1-methylethyl)benzene-rich
IUPAC Name:
CAS RN: 68987-48-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: 1,4-Benzenedicarboxylic acid, mixed esters with diethylene glycol, ethylene glycol and triethylene glycol
IUPAC Name:
CAS RN: 68987-51-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Ethene, hydrated, by-products from
IUPAC Name:
CAS RN: 68987-66-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Poly(oxy-1,2-ethanediyl), .alpha.-(octylphenyl)-.omega.-hydroxy-, branched
IUPAC Name: 2-[4-(2-ethylhexyl)phenoxy]ethanol
CAS RN: 68987-90-6
Description: macromolecule
STRUCTURE Formula: C16H26O2
Molecular Weight: 250.3764
SMILES: OCCOC1=CC=C(CC(CC)CCCC)C=C1
Note: mixture of octyl isomers, structure shown ethylhexyl

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Chemical Name: 1,4-Benzenedicarboxylic acid, dimethyl ester, manuf. of, by-products from
IUPAC Name:
CAS RN: 68988-22-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Phosphorodithioic acid, mixed O,O-bis(iso-Bu and isooctyl and pentyl) esters, zinc salts
IUPAC Name:
CAS RN: 68988-46-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Phenols, sodium salts, mixed with sulfur compounds, gasoline alk. scrubber residues
IUPAC Name:
CAS RN: 68988-99-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Alkenes, C2-3, hydroformylation products
IUPAC Name:
CAS RN: 68989-33-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Fatty acids, C16-18 and C18-unsatd., diesters with polyethylene glycol
IUPAC Name:
CAS RN: 68989-57-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Gases, petroleum, crude distn. and catalytic cracking
IUPAC Name:
CAS RN: 68989-88-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Fats and Glyceridic oils, vegetable, deodorizer distillates, Me esters
IUPAC Name:
CAS RN: 68989-97-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Fats and Glyceridic oils, vegetable, residues
IUPAC Name:
CAS RN: 68989-98-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Aldehydes, C2-4, condensation products with acetone, dehydrated, hydrogenated, distn. residues
IUPAC Name:
CAS RN: 68990-20-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Aldehydes, C4, self-condensation products, high-boiling fraction
IUPAC Name:
CAS RN: 68990-21-6
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Fatty acids, vegetable-oil, Me esters
IUPAC Name:
CAS RN: 68990-52-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Glycerides, C14-22 mono-
IUPAC Name: 3-(octadecyloxy)propane-1,2-diol
CAS RN: 68990-53-4
Description: mixture or formulation
STRUCTURE Formula: C21H44O3
Molecular Weight: 344.5723
SMILES: OC(COCCCCCCCCCCCCCCCCCC)CO
Note: mixture of alkyl glycerides, structure shown C-18

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