Thursday, March 1, 2012

Computational Toxicology Research Program




Chemical Name: Phosphoric acid, bis[(1,1-dimethylethyl)phenyl] phenyl ester
IUPAC Name: bis(2-tert-butylphenyl) phenyl phosphate
CAS RN: 65652-41-7
Description: mixture or formulation
STRUCTURE Formula: C26H31O4P
Molecular Weight: 438.4957
SMILES: O=P(OC2=C(C(C)(C)C)C=CC=C2)(OC3=C(C(C)(C)C)C=CC=C3)OC1=CC=CC=C1
Note: mixture of t-butyl isomers structure shown 2-


Chemical Name: 1,2-Ethanediamine, N-(2-aminoethyl)-N'-[2-[2-(8Z)-8-heptadecenyl-4,5-dihydro-1H-imidazol-1-yl]ethyl]-
IUPAC Name: N-(2-aminoethyl)-N'-(2-{2-[(8Z)-heptadec-8-en-1-yl]-4,5-dihydro-1H-imidazol-1-yl}ethyl)ethane-1,2-diamine
CAS RN: 65817-50-7
Description: single chemical compound
STRUCTURE Formula: C26H53N5
Molecular Weight: 435.7325
SMILES: NCCNCCNCCN1C(CCCCCCCC=C/CCCCCCCC)=NCC1
Note:


Chemical Name: Starch, acid-hydrolyzed
IUPAC Name:
CAS RN: 65996-63-6
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Starch, enzyme-hydrolyzed
IUPAC Name:
CAS RN: 65996-64-7
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Coke, coal
IUPAC Name:
CAS RN: 65996-77-2
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Light oil, coal, coke-oven
IUPAC Name:
CAS RN: 65996-78-3
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Solvent naphtha, coal
IUPAC Name:
CAS RN: 65996-79-4
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Ammonia liquor, coal
IUPAC Name:
CAS RN: 65996-80-7
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Fuel gases, coke-oven
IUPAC Name:
CAS RN: 65996-81-8
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Tar oils, coal
IUPAC Name:
CAS RN: 65996-82-9
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Extracts, coal tar oil alk.
IUPAC Name:
CAS RN: 65996-83-0
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Extract oils, coal, tar base
IUPAC Name:
CAS RN: 65996-86-3
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Extract residues, coal, tar oil alk.
IUPAC Name:
CAS RN: 65996-87-4
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Tar, coal, high-temp.
IUPAC Name:
CAS RN: 65996-89-6
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Distillates, coal tar, upper
IUPAC Name:
CAS RN: 65996-91-0
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Distillates, coal tar
IUPAC Name:
CAS RN: 65996-92-1
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Pitch, coal tar, high-temp.
IUPAC Name:
CAS RN: 65996-93-2
Description: mixture of formulation
STRUCTURE Formula:
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Chemical Name: Terpenes and Terpenoids, turpentine-oil, .alpha.-pinene fraction
IUPAC Name:
CAS RN: 65996-96-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
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Chemical Name: Terpenes and Terpenoids, turpentine-oil, .beta.-pinene fraction
IUPAC Name:
CAS RN: 65996-97-6
Description: mixture or formulation
STRUCTURE Formula:
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Chemical Name: Terpenes and Terpenoids, limonene fraction
IUPAC Name: 4-isopropenyl-1-methylcyclohexene
CAS RN: 65996-98-7
Description: mixture or formulation
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: CC(C1CC=C(C)CC1)=C
Note: contains approx 96-98% dl-limonene [138-86-3]


Chemical Name: Terpenes and Terpenoids, turpentine-oil, limonene fraction
IUPAC Name:
CAS RN: 65996-99-8
Description: mixture or formulation
STRUCTURE Formula:
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Chemical Name: Tall oil, sodium salt
IUPAC Name:
CAS RN: 65997-01-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
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