CAS 128714-76-1 | Benzo[a]pyrene, 3,6-dinitro- | CAS Number 128714-76-1

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128714-76-1 | Benzo[a]pyrene, 3,6-dinitro-

CAS No: 128714-76-1 Catalog No: AG000YBJ MDL No:

Product Description

Catalog Number:

AG000YBJ

Chemical Name:

Benzo[a]pyrene, 3,6-dinitro-

CAS Number:

128714-76-1

Molecular Formula:

C20H10N2O4

Molecular Weight:

342.3044

IUPAC Name:

3,6-dinitrobenzo[a]pyrene

InChI:

InChI=1S/C20H10N2O4/c23-21(24)17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22(25)26)16-9-8-15(17)18(11)19(13)16/h1-10H

InChI Key:

FZBOFNLBBMIJMT-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]

UNII:

0F54JZ113B

Properties

Complexity:

600

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

342.064g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

342.31g/mol

Monoisotopic Mass:

342.064g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

6.1

Literature

Title	Journal
Contrastive analysis of the Raman spectra of polychlorinated benzene: hexachlorobenzene and benzene.	Sensors (Basel, Switzerland) 20110101
Genotoxic activation of the environmental pollutant 3,6-dinitrobenzo[e]pyrene in Salmonella typhimurium umu strains expressing human cytochrome P450 and N-acetyltransferase.	Toxicology letters 20090810
Genotoxicity of 3,6-dinitrobenzo[e]pyrene, a novel mutagen in ambient air and surface soil, in mammalian cells in vitro and in vivo.	Mutagenesis 20090501
The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers.	Journal of hazardous materials 20090130
Mutagenicity of surface soil from residential areas in Kyoto city, Japan, and identification of major mutagens.	Mutation research 20080108
Determination of 3,6-dinitrobenzo[e]pyrene in surface soil and airborne particles by high-performance liquid chromatography with fluorescence detection.	Journal of chromatography. A 20061124
Detection of a novel mutagen, 3,6-dinitrobenzo[e]pyrene, as a major contaminant in surface soil in Osaka and Aichi Prefectures, Japan.	Chemical research in toxicology 20050201