Saturday, March 3, 2012

Computational Toxicology Research Program




Chemical Name: Phenol, isopropylated, phosphate (3:1)
IUPAC Name: tris(4-isopropylphenyl) phosphate
CAS RN: 68937-41-7
Description: single chemical compound
STRUCTURE Formula: C27H33O4P
Molecular Weight: 452.5223
SMILES: O=P(OC2=CC=C(C(C)C)C=C2)(OC3=CC=C(C(C)C)C=C3)OC1=CC=C(C(C)C)C=C1
Note:


Chemical Name: 1,3-Propanediol, 2-ethyl-2-(hydroxymethyl)-, C5-9 carboxylates
IUPAC Name: 2,2-bis(hydroxymethyl)butyl heptanoate
CAS RN: 68937-48-4
Description: mixture or formulation
STRUCTURE Formula: C13H26O4
Molecular Weight: 246.3431
SMILES: OCC(CC)(CO)COC(CCCCCC)=O
Note: mixture of carboxylates, structure shown C-7


Chemical Name: Alcohols, C2-20, aluminum salts
IUPAC Name:
CAS RN: 68937-64-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Carboxylic acids, C6-18 and C5-15-di-
IUPAC Name:
CAS RN: 68937-69-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Carboxylic acids, C6-18 and C8-15-di-
IUPAC Name:
CAS RN: 68937-70-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Carboxylic acids, C6-18 and C8-15-di-, hydrogenated
IUPAC Name:
CAS RN: 68937-71-3
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Carboxylic acids, di-, C4-11
IUPAC Name:
CAS RN: 68937-72-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Fatty acids, C8-10
IUPAC Name:
CAS RN: 68937-75-7
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C12-18, Me esters
IUPAC Name:
CAS RN: 68937-84-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, coco, heavy fractions
IUPAC Name:
CAS RN: 68937-85-9
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C18-unsatd., trimers
IUPAC Name:
CAS RN: 68937-90-6
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Terpenes and Terpenoids, turpentine-oil residues
IUPAC Name:
CAS RN: 68938-00-1
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Pentene, hydroformylation products, low-boiling
IUPAC Name:
CAS RN: 68938-02-3
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Octene, hydroformylation products, low-boiling
IUPAC Name:
CAS RN: 68938-03-4
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Nonene, hydroformylation products
IUPAC Name:
CAS RN: 68938-04-5
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, C9-13-neo-
IUPAC Name:
CAS RN: 68938-07-8
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Fatty acids, coco, hydrogenated
IUPAC Name:
CAS RN: 68938-15-8
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:


Chemical Name: Benzoic acid, 3,6-dichloro-2-hydroxy-, potassium sodium salt
IUPAC Name: potassium sodium 3,6-dichloro-2-oxidobenzoate
CAS RN: 68938-79-4
Description: single chemical compound
STRUCTURE Formula: C7H2Cl2KNaO3
Molecular Weight: 267.0831
SMILES: O=C([O-])C1=C([O-])C(Cl)=CC=C1Cl.[Na+].[K+]
Note: parent [3401-80-7]


Chemical Name: Benzoic acid, 3,6-dichloro-2-hydroxy-, dipotassium salt
IUPAC Name: dipotassium 3,6-dichloro-2-oxidobenzoate
CAS RN: 68938-80-7
Description: single chemical compound
STRUCTURE Formula: C7H2Cl2K2O3
Molecular Weight: 283.1916
SMILES: O=C([O-])C1=C([O-])C(Cl)=CC=C1Cl.[K+].[K+]
Note: parent [3401-80-7]


Chemical Name: Phenol, 2,5-dichloro-, potassium salt
IUPAC Name: potassium 2,5-dichlorophenolate
CAS RN: 68938-81-8
Description: single chemical compound
STRUCTURE Formula: C6H3Cl2KO
Molecular Weight: 201.0917
SMILES: [O-]C1=C(Cl)C=CC(Cl)=C1.[K+]
Note: parent [583-78-8]


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