Tuesday, February 28, 2012

Computational Toxicology Research Program




Chemical Name: 2,7-Naphthalenedisulfonic acid, 3,3'-[(3,3'-dimethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-amino-4-hydroxy-, tetrasodium salt
IUPAC Name: tetrasodium 3,3'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonate)
CAS RN: 2429-74-5
Description: single chemical compound
STRUCTURE Formula: C34H24N6Na4O16S4
Molecular Weight: 992.804
SMILES: C12C(=CC(=C(C=1O)/N=N/C3=C(C=C(C=C3)C4=CC(=C(C=C4)/N=N/C5=C(C=C6C(=C5O)C(=CC(=C6)S(=O)(=O)[O-])N)S(=O)(=O)[O-])OC)OC)S(=O)(=O)[O-])C=C(C=C2N)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Note: C.I. 24400


Chemical Name: 1-Butene, 2,3,4-trichloro-
IUPAC Name: 2,3,4-trichlorobut-1-ene
CAS RN: 2431-50-7
Description: single chemical compound
STRUCTURE Formula: C4H5Cl3
Molecular Weight: 159.4415
SMILES: ClC(C(Cl)CCl)=C
Note:


Chemical Name: Undecanoic acid, 11-amino-
IUPAC Name: 11-aminoundecanoic acid
CAS RN: 2432-99-7
Description: single chemical compound
STRUCTURE Formula: C11H23NO2
Molecular Weight: 201.3058
SMILES: OC(=O)CCCCCCCCCCN
Note:


Chemical Name: Dodecanoic acid, ammonium salt
IUPAC Name: ammonium laurate
CAS RN: 2437-23-2
Description: single chemical compound
STRUCTURE Formula: C12H27NO2
Molecular Weight: 217.3483
SMILES: O=C([O-])CCCCCCCCCCC.[NH4+]
Note: parent [143-07-7]


Chemical Name: Dodecanenitrile
IUPAC Name: dodecanenitrile
CAS RN: 2437-25-4
Description: single chemical compound
STRUCTURE Formula: C12H23N
Molecular Weight: 181.3177
SMILES: CCCCCCCCCCCC#N
Note:


Chemical Name: 2-Propenoic acid, 2-(dimethylamino)ethyl ester
IUPAC Name: 2-(dimethylamino)ethyl acrylate
CAS RN: 2439-35-2
Description: single chemical compound
STRUCTURE Formula: C7H13NO2
Molecular Weight: 143.1836
SMILES: C(=O)(C=C)OCCN(C)C
Note:


Chemical Name: Phenol, 2-(2H-benzotriazol-2-yl)-4-methyl-
IUPAC Name: 2-(2H-benzotriazol-2-yl)-4-methylphenol
CAS RN: 2440-22-4
Description: single chemical compound
STRUCTURE Formula: C13H11N3O
Molecular Weight: 225.2459
SMILES: OC1=C(N2N=C(C=CC=C3)C3=N2)C=C(C)C=C1
Note:


Chemical Name: Phenol, 4,4'-(1-methylethylidene)bis-, disodium salt
IUPAC Name: disodium 4,4'-propane-2,2-diyldiphenolate
CAS RN: 2444-90-8
Description: single chemical compound
STRUCTURE Formula: C15H14Na2O2
Molecular Weight: 272.25
SMILES: [O-]C1=CC=C(C(C)(C)C2=CC=C([O-])C=C2)C=C1.[Na+].[Na+]
Note: parent [80-05-7]


Chemical Name: 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(oxiranylmethyl)-
IUPAC Name: 1,3,5-tris(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
CAS RN: 2451-62-9
Description: single chemical compound
STRUCTURE Formula: C12H15N3O6
Molecular Weight: 297.264
SMILES: C(C1CO1)N2C(=O)N(CC3CO3)C(=O)N(CC4CO4)C2=O
Note:


Chemical Name: Silane, trimethoxy-
IUPAC Name: trimethoxysilane
CAS RN: 2487-90-3
Description: single chemical compound
STRUCTURE Formula: C3H10O3Si
Molecular Weight: 122.1952
SMILES: CO[SiH](OC)OC
Note:


Chemical Name: 2(3H)-Benzothiazolethione, sodium salt
IUPAC Name: sodium 2,3-dihydro-1,3-benzothiazole-2-thiolate
CAS RN: 2492-26-4
Description: single chemical compound
STRUCTURE Formula: C7H6NNaS2
Molecular Weight: 191.249
SMILES: [Na+].[S-]C1Nc2ccccc2S1
Note: tautomers, parent [149-30-4]


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