Computational Toxicology Research Program

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Chemical Name: Fatty acids, tall-oil, low-boiling, reaction products with 1-piperazineethanamine
IUPAC Name:
CAS RN: 71820-35-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: 1,2-Benzenedicarboxylic acid, di-C6-8-branched alkyl esters, C7-rich
IUPAC Name: bis(5-methylhexyl) phthalate
CAS RN: 71888-89-6
Description: mixture or formulation
STRUCTURE Formula: C22H34O4
Molecular Weight: 362.503
SMILES: O=C(OCCCCC(C)C)C(C=CC=C1)=C1C(OCCCCC(C)C)=O
Note: mixture of phthalic esters, structure shown 5-methyhexyl

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Chemical Name: Cyclopentene, hexachloro-
IUPAC Name: 1,2,3,3,4,5-hexachlorocyclopentene
CAS RN: 72030-26-3
Description: mixture or formulation
STRUCTURE Formula: C5H2Cl6
Molecular Weight: 274.7874
SMILES: ClC1=C(Cl)C(Cl)C(Cl)C(Cl)1Cl
Note: mixture of hexachloropentenes, structure shown 1,2,3,3,4,5-hexachlorocyclopentene

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Chemical Name: 1-Decene, sulfurized
IUPAC Name:
CAS RN: 72162-15-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note: mixture of C10 linear and cyclic polysulfides

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Chemical Name: Nitric acid, reaction products with cyclododecanol and cyclododecanone, by-products from, high-boiling fraction
IUPAC Name:
CAS RN: 72162-23-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: 2-Propanone, reaction products with phenol
IUPAC Name:
CAS RN: 72162-28-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Benzenamine, ethylenated, distn. residues
IUPAC Name:
CAS RN: 72207-55-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Nitriles, tallow, distn. residues
IUPAC Name:
CAS RN: 72230-78-5
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Nitriles, tallow, hydrogenated, distn. residues
IUPAC Name:
CAS RN: 72230-79-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-, potassium salt
IUPAC Name: potassium 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CAS RN: 72252-48-3
Description: single chemical compound
STRUCTURE Formula: C14H7ClF3KO3
Molecular Weight: 354.7501
SMILES: O=C([O-])C1=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=CC=C1.[K+]
Note: parent [63734-62-3]

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