Sunday, March 4, 2012

Computational Toxicology Research Program




Chemical Name: Benzenamine, 4-(1,1,3,3-tetramethylbutyl)-N-[4-(1,1,3,3-tetramethylbutyl)phenyl]-
IUPAC Name: 4-(1,1,3,3-tetramethylbutyl)-N-[4-(1,1,3,3-tetramethylbutyl)phenyl]aniline
CAS RN: 15721-78-5
Description: single chemical compound
STRUCTURE Formula: C28H43N
Molecular Weight: 393.6477
SMILES: CC(C)(C)CC(C)(C)C2=CC=C(C=C2)NC1=CC=C(C(C)(C)CC(C)(C)C)C=C1
Note:


Chemical Name: Hexanoic acid, 2-ethyl-, manganese salt
IUPAC Name: manganese(2+) bis(2-ethylhexanoate)
CAS RN: 15956-58-8
Description: single chemical compound
STRUCTURE Formula: C16H30MnO4
Molecular Weight: 341.345
SMILES: O=C([O-])C(CC)CCCC.O=C([O-])C(CC)CCCC.[Mn+2]
Note: parent [149-57-5]


Chemical Name: 2-Naphthalenecarboxylic acid, 6-hydroxy-
IUPAC Name: 6-hydroxy-2-naphthoic acid
CAS RN: 16712-64-4
Description: single chemical compound
STRUCTURE Formula: C11H8O3
Molecular Weight: 188.1794
SMILES: O=C(O)C2=CC1=C(C=C2)C=C(O)C=C1
Note:


Chemical Name: Methanone, [2-hydroxy-4-(2-hydroxyethoxy)phenyl]phenyl-
IUPAC Name: [2-hydroxy-4-(2-hydroxyethoxy)phenyl](phenyl)methanone
CAS RN: 16909-78-7
Description: single chemical compound
STRUCTURE Formula: C15H14O4
Molecular Weight: 258.2693
SMILES: O=C(C2=CC=CC=C2)C1=C(O)C=C(OCCO)C=C1
Note:


Chemical Name: 1-Decene, dimer
IUPAC Name: 11-methylnonadec-1-ene
CAS RN: 17438-89-0
Description: single chemical compound
STRUCTURE Formula: C20H40
Molecular Weight: 280.5316
SMILES: CCCCCCCCC(CCCCCCCCC=C)C
Note:


Chemical Name: Phenol, 2,6-bis(1,1-dimethylethyl)-4-(1-methylpropyl)-
IUPAC Name: 4-sec-butyl-2,6-di-tert-butylphenol
CAS RN: 17540-75-9
Description: single chemical compound
STRUCTURE Formula: C18H30O
Molecular Weight: 262.4302
SMILES: OC1=C(C(C)(C)C)C=C(C(C)CC)C=C1C(C)(C)C
Note:


Chemical Name: Carbamic acid, [1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl]-, methyl ester
IUPAC Name: methyl {1-[(butylamino)carbonyl]-1H-benzimidazol-2-yl}carbamate
CAS RN: 17804-35-2
Description: single chemical compound
STRUCTURE Formula: C14H18N4O3
Molecular Weight: 290.3177
SMILES: CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC
Note:


Chemical Name: 7-Octen-2-ol, 2,6-dimethyl-
IUPAC Name: 2,6-dimethyloct-7-en-2-ol
CAS RN: 18479-58-8
Description: single chemical compound
STRUCTURE Formula: C10H20O
Molecular Weight: 156.2652
SMILES: OC(CCCC(C)C=C)(C)C
Note:


Chemical Name: Peroxydicarbonic acid, bis(1-methylpropyl) ester
IUPAC Name: 2,2'-[dioxybis(carbonyloxy)]dibutane
CAS RN: 19910-65-7
Description: single chemical compound
STRUCTURE Formula: C10H18O6
Molecular Weight: 234.2463
SMILES: O=C(OC(C)CC)OOC(OC(C)CC)=O
Note:


Chemical Name: Propanoic acid, manganese(2+) salt
IUPAC Name: manganese(2+) dipropanoate
CAS RN: 21129-18-0
Description: single chemical compound
STRUCTURE Formula: C6H10MnO4
Molecular Weight: 201.0792
SMILES: O=C([O-])CC.O=C([O-])CC.[Mn+2]
Note: parent [79-09-4]


Chemical Name: Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester
IUPAC Name: 2-ethylhexyl 4-(dimethylamino)benzoate
CAS RN: 21245-02-3
Description: single chemical compound
STRUCTURE Formula: C17H27NO2
Molecular Weight: 277.4018
SMILES: O=C(OCC(CC)CCCC)C1=CC=C(N(C)C)C=C1
Note:


Chemical Name: Phosphonic acid, [[(phosphonomethyl)imino]bis[2,1-ethanediylnitrilobis(methylene)]]tetrakis-, sodium salt
IUPAC Name: sodium hydrogen [10,10-dihydroxy-10-oxido-2,5,8-tris(phosphonomethyl)-2,5,8-triaza-10-phosphadec-1-yl]phosphonate
CAS RN: 22042-96-2
Description: mixture or formulation
STRUCTURE Formula: C9H27N3NaO15P5
Molecular Weight: 595.1804
SMILES: O=P(O)(CN(CP(O)(O)=O)CCN(CCN(CP(O)(O)=O)CP([O-])(O)=O)CP(O)(O)=O)O.[Na+]
Note: CASRN is for a chemical containing xNa; structure shown mono- [94987-76-5]; parent [15827-60-8]


Chemical Name: Phenol, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)
IUPAC Name: 2,2',2''-nitrilotriethanol - phenol (1:1)
CAS RN: 23184-71-6
Description: single chemical compound
STRUCTURE Formula: C12H21NO4
Molecular Weight: 243.2994
SMILES: OC1=CC=CC=C1.OCCN(CCO)CCO
Note:


Chemical Name: Ethanol, 2,2'-iminobis-, acetate (salt)
IUPAC Name: 2-hydroxy-N-(2-hydroxyethyl)ethanaminium acetate
CAS RN: 23251-72-1
Description: single chemical compound
STRUCTURE Formula: C6H15NO4
Molecular Weight: 165.1876
SMILES: OCC[NH2+]CCO.O=C(C)[O-]
Note: ammonium, parent [111-42-2]


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