Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: Cyclopentane, hexachloro-
IUPAC Name: 1,1,2,3,4,5-hexachlorocyclopentane
CAS RN: 68258-91-3
Description: mixture or formulation
STRUCTURE Formula: C5H4Cl6
Molecular Weight: 276.8033
SMILES: ClC1C(Cl)C(Cl)(Cl)C(Cl)C1Cl
Note: mixture of hexachloro isomers, structure shown 1,1,2,3,4,5-


Chemical Name: Glycerides, tallow mono-, di- and tri-, hydrogenated
IUPAC Name:
CAS RN: 68308-54-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Alkanes, C4-12
IUPAC Name: 3-ethyl-2-methylpentane
CAS RN: 68333-81-3
Description: mixture or formulation
STRUCTURE Formula: C8H18
Molecular Weight: 114.2285
SMILES: CC(C)C(CC)CC
Note: mixture of alkanes, structure shown C-8 branched


Chemical Name: Aromatic hydrocarbons, biphenyl-rich
IUPAC Name: biphenyl
CAS RN: 68409-73-4
Description: mixture or formulation
STRUCTURE Formula: C12H10
Molecular Weight: 154.2078
SMILES: C1=C(C=CC=C1)C2=CC=CC=C2
Note: mixture of aromatic hydrocarbons, structure shown biphenyl


Chemical Name: Bone meal
IUPAC Name:
CAS RN: 68409-75-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Naphtha, petroleum, light steam-cracked, light thermal treated stripped, polymers
IUPAC Name:
CAS RN: 68410-59-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Silicic acid (H4SiO4), tetraethyl ester, hydrolyzed
IUPAC Name:
CAS RN: 68412-37-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, C5-10, mixed esters with pentaerythritol and valeric acid
IUPAC Name:
CAS RN: 68424-34-0
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, linseed-oil
IUPAC Name:
CAS RN: 68424-45-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Soaps, stocks, soya, acidulated
IUPAC Name:
CAS RN: 68425-24-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Naphthalenesulfonic acid, bis(1-methylethyl)-, ammonium salt
IUPAC Name:
CAS RN: 68425-60-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Amines, C12-16-alkyldimethyl
IUPAC Name: N,N-dimethylhexadecan-1-amine
CAS RN: 68439-70-3
Description: mixture or formulation
STRUCTURE Formula: C18H39N
Molecular Weight: 269.509
SMILES: CCCCCCCCCCCCCCCCN(C)C
Note: mixture of alkyldimethylamines, structure shown C-14


Chemical Name: Amines, N-(C14-18 and C16-18-unsatd. alkyl)trimethylenedi-
IUPAC Name:
CAS RN: 68439-73-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, tall-oil, 2-mercaptoethyl esters
IUPAC Name:
CAS RN: 68440-24-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, tallow, zinc salts
IUPAC Name:
CAS RN: 68440-34-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Lard, oil, Me esters, sulfurized
IUPAC Name:
CAS RN: 68440-40-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Decanoic acid, mixed esters with octanoic acid and pentaerythritol
IUPAC Name:
CAS RN: 68441-68-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Benzenamine, N-phenyl-, styrenated
IUPAC Name: 4-(1-phenylethyl)-N-[4-(1-phenylethyl)phenyl]aniline
CAS RN: 68442-68-2
Description: mixture or formulation
STRUCTURE Formula: C28H27N
Molecular Weight: 377.5207
SMILES: CC(C3=CC=CC=C3)C1=CC=C(NC2=CC=C(C(C4=CC=CC=C4)C)C=C2)C=C1
Note: mixture of o-, m-,p- isomers; structure shown p-


Chemical Name: Lubricating oils, refined used
IUPAC Name:
CAS RN: 68476-77-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Distillates, petroleum, catalytic reformer fractionator residue, high-boiling
IUPAC Name:
CAS RN: 68477-29-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Gases, petroleum, extractive, C3-5, butadiene-butene-rich
IUPAC Name:
CAS RN: 68477-41-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Glycine, N-(naphthenylsulfonyl) derivs., sodium salts
IUPAC Name:
CAS RN: 68478-69-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Propanenitrile, 3-amino-, N-(C14-18 and C16-18-unsatd. alkyl) derivs.
IUPAC Name:
CAS RN: 68511-44-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


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