Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: Methanesulfinic acid, aminoimino-
IUPAC Name: amino(imino)methanesulfinic acid
CAS RN: 1758-73-2
Description: single chemical compound
STRUCTURE Formula: CH4N2O2S
Molecular Weight: 108.1197
SMILES: O=S(O)C(N)=N
Note:


Chemical Name: Glycine, N,N'-1,3-propanediylbis[N-(carboxymethyl)-
IUPAC Name: 2,2',2'',2'''-(propane-1,3-diyldinitrilo)tetraacetic acid
CAS RN: 1939-36-2
Description: single chemical compound
STRUCTURE Formula: C11H18N2O8
Molecular Weight: 306.2692
SMILES: O=C(O)CN(CCCN(CC(O)=O)CC(O)=O)CC(O)=O
Note:


Chemical Name: 1,4-Benzenediol, 2-(1,1-dimethylethyl)-
IUPAC Name: 2-(1,1-dimethylethyl)benzene-1,4-diol
CAS RN: 1948-33-0
Description: single chemical compound
STRUCTURE Formula: C10H14O2
Molecular Weight: 166.217
SMILES: CC(C)(C)c1cc(O)ccc1O
Note:


Chemical Name: Benzoic acid, 2-hydroxy-, pentyl ester
IUPAC Name: pentyl salicylate
CAS RN: 2050-08-0
Description: single chemical compound
STRUCTURE Formula: C12H16O3
Molecular Weight: 208.2536
SMILES: O=C(OCCCCC)C1=C(O)C=CC=C1
Note:


Chemical Name: 1,3-Benzenediamine, 4,6-diethyl-2-methyl-
IUPAC Name: 4,6-diethyl-2-methylbenzene-1,3-diamine
CAS RN: 2095-01-4
Description: single chemical compound
STRUCTURE Formula: C11H18N2
Molecular Weight: 178.274
SMILES: NC1=C(CC)C=C(CC)C(N)=C1C
Note:


Chemical Name: 1,3-Benzenediamine, 2,4-diethyl-6-methyl-
IUPAC Name: 2,4-diethyl-6-methylbenzene-1,3-diamine
CAS RN: 2095-02-5
Description: single chemical compound
STRUCTURE Formula: C11H18N2
Molecular Weight: 178.274
SMILES: NC1=C(CC)C(N)=C(C)C=C1CC
Note:


Chemical Name: Ethanol, 2,2'-[(1,1-dimethylethyl)imino]bis-
IUPAC Name: 2,2'-(tert-butylimino)diethanol
CAS RN: 2160-93-2
Description: single chemical compound
STRUCTURE Formula: C8H19NO2
Molecular Weight: 161.242
SMILES: OCCN(C(C)(C)C)CCO
Note:


Chemical Name: 1,3-Propanediol, 2-methyl-
IUPAC Name: 2-methylpropane-1,3-diol
CAS RN: 2163-42-0
Description: single chemical compound
STRUCTURE Formula: C4H10O2
Molecular Weight: 90.121
SMILES: OCC(C)CO
Note:


Chemical Name: Phosphonic acid, [nitrilotris(methylene)]tris-, pentasodium salt
IUPAC Name: pentasodium [{[(hydroxyphosphinato)methyl]imino}bis(methylene)]bis(phosphonate)
CAS RN: 2235-43-0
Description: single chemical compound
STRUCTURE Formula: C3H7NNa5O9P3
Molecular Weight: 408.9591
SMILES: O=P([O-])(CN(CP([O-])([O-])=O)CP([O-])([O-])=O)O.[Na+].[Na+].[Na+].[Na+].[Na+]
Note: parent [6419-19-8]


Chemical Name: 1,3-Isobenzofurandione, 5,5'-carbonylbis-
IUPAC Name: 5,5'-carbonylbis(2-benzofuran-1,3-dione)
CAS RN: 2421-28-5
Description: single chemical compound
STRUCTURE Formula: C17H6O7
Molecular Weight: 322.2253
SMILES: O=C1C2=C(C=C(C(C4=CC3=C(C=C4)C(OC3=O)=O)=O)C=C2)C(O1)=O
Note:


Chemical Name: 1,6-Octadiene, 3,7-dimethyl-
IUPAC Name: 3,7-dimethylocta-1,6-diene
CAS RN: 2436-90-0
Description: single chemical compound
STRUCTURE Formula: C10H18
Molecular Weight: 138.2499
SMILES: C=CC(C)CC/C=C(C)/C
Note:


Chemical Name: 1-Tridecene
IUPAC Name: tridec-1-ene
CAS RN: 2437-56-1
Description: single chemical compound
STRUCTURE Formula: C13H26
Molecular Weight: 182.3455
SMILES: C=CCCCCCCCCCCC
Note:


Chemical Name: 2-Propenoic acid, 2-methyl-, tridecyl ester
IUPAC Name: tridecyl methacrylate
CAS RN: 2495-25-2
Description: single chemical compound
STRUCTURE Formula: C17H32O2
Molecular Weight: 268.4348
SMILES: O=C(OCCCCCCCCCCCCC)C(C)=C
Note:


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