Wednesday, February 29, 2012

Computational Toxicology Research Program




Chemical Name: 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, monosodium salt
IUPAC Name: sodium 4-amino-5-hydroxy-7-sulfonaphthalene-2-sulfonate
CAS RN: 5460-09-3
Description: single chemical compound
STRUCTURE Formula: C10H8NNaO7S2
Molecular Weight: 341.2928
SMILES: O=S(C2=CC1=C(C(N)=C2)C(O)=CC(S(=O)(O)=O)=C1)([O-])=O.[Na+]
Note: parent [90-20-0]


Chemical Name: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(2-methylphenyl)-3-oxo-
IUPAC Name: 2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis[N-(2-methylphenyl)-3-oxobutanamide]
CAS RN: 5468-75-7
Description: single chemical compound
STRUCTURE Formula: C34H30Cl2N6O4
Molecular Weight: 657.5458
SMILES: O=C(NC1=C(C)C=CC=C1)C(/N=N/C3=C(Cl)C=C(C=C3)C2=CC(Cl)=C(/N=N/C(C(C)=O)C(NC4=C(C)C=CC=C4)=O)C=C2)C(C)=O
Note: tautomers


Chemical Name: Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-
IUPAC Name: 2,2'-[(3,3'-dichlorobiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis{N-[4-chloro-2,5-bis(methyloxy)phenyl]-3-oxobutanamide}
CAS RN: 5567-15-7
Description: single chemical compound
STRUCTURE Formula: C36H32Cl4N6O8
Molecular Weight: 818.4867
SMILES: C1(C2=CC=C(C(=C2)Cl)N=NC(C(C)=O)C(=O)NC3=C(C=C(C(=C3)OC)Cl)OC)=CC(=C(C=C1)N=NC(C(C)=O)C(=O)NC4=CC(=C(C=C4OC)Cl)OC)Cl
Note: C.I. 21108, tautomers


Chemical Name: Acetonitrile, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-
IUPAC Name: 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetonitrile
CAS RN: 5766-67-6
Description: single chemical compound
STRUCTURE Formula: C10H12N6
Molecular Weight: 216.2425
SMILES: N#CCN(CCN(CC#N)CC#N)CC#N
Note:


Chemical Name: Benzoic acid, 2-[4-(diethylamino)-2-hydroxybenzoyl]-
IUPAC Name: 2-[4-(diethylamino)-2-hydroxybenzoyl]benzoic acid
CAS RN: 5809-23-4
Description: single chemical compound
STRUCTURE Formula: C18H19NO4
Molecular Weight: 313.3478
SMILES: O=C(O)C1=C(C(C2=C(O)C=C(N(CC)CC)C=C2)=O)C=CC=C1
Note:


Chemical Name: Phosphorodithioic acid, O,O-bis(2-ethylhexyl) ester
IUPAC Name: O,O-bis(2-ethylhexyl) hydrogen dithiophosphate
CAS RN: 5810-88-8
Description: single chemical compound
STRUCTURE Formula: C16H35O2PS2
Molecular Weight: 354.5517
SMILES: S=P(OCC(CC)CCCC)(S)OCC(CC)CCCC
Note:


Chemical Name: Quino[2,3-b]acridine-7,14-dione, 5,6,12,13-tetrahydro-
IUPAC Name: 5,6,12,13-tetrahydroquino[2,3-b]acridine-7,14-dione
CAS RN: 5862-38-4
Description: single chemical compound
STRUCTURE Formula: C20H14N2O2
Molecular Weight: 314.3374
SMILES: O=C2C3=C(CC(C5=O)=C(NC4=C5C=CC=C4)C3)NC1=CC=CC=C12
Note:


Chemical Name: Benzene, 1-isocyanato-2-[(4-isocyanatophenyl)methyl]-
IUPAC Name: 1-isocyanato-2-(4-isocyanatobenzyl)benzene
CAS RN: 5873-54-1
Description: single chemical compound
STRUCTURE Formula: C15H10N2O2
Molecular Weight: 250.2521
SMILES: O=C=NC1=CC=CC=C1CC2=CC=C(N=C=O)C=C2
Note:


Chemical Name: 1,3,5-Triazine-2,4-diamine, 6-chloro-N-(1,1-dimethylethyl)-N'-ethyl-
IUPAC Name: N-tert-butyl-6-chloro-N'-ethyl-1,3,5-triazine-2,4-diamine
CAS RN: 5915-41-3
Description: single chemical compound
STRUCTURE Formula: C9H16ClN5
Molecular Weight: 229.7098
SMILES: ClC1=NC(NCC)=NC(NC(C)(C)C)=N1
Note:


Chemical Name: D-Glucitol, 1,4-anhydro-, 6-dodecanoate
IUPAC Name: 1,4-anhydro-6-O-dodecanoyl-D-glucitol
CAS RN: 5959-89-7
Description: single chemical compound
STRUCTURE Formula: C18H34O6
Molecular Weight: 346.459
SMILES: O[C@@H]1[C@@H](O)[C@]([C@@H](COC(CCCCCCCCCCC)=O)O)([H])OC1
Note: stereochem


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