Home Nitro Compounds 20268-51-3
20268-51-3,MFCD00215950
Catalog No.:AA0028A6
20268-51-3 | Benz[a]anthracene, 7-nitro-
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  • Technical Information
  • Properties
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Technical Information
Catalog Number:
AA0028A6
Chemical Name:
Benz[a]anthracene, 7-nitro-
CAS Number:
20268-51-3
Molecular Formula:
C18H11NO2
Molecular Weight:
273.2854
MDL Number:
MFCD00215950
IUPAC Name:
7-nitrobenzo[a]anthracene
InChI:
InChI=1S/C18H11NO2/c20-19(21)18-15-8-4-2-6-13(15)11-17-14-7-3-1-5-12(14)9-10-16(17)18/h1-11H
InChI Key:
KOPVBVBUIYTJBG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c2ccc3c(c2cc2c1cccc2)cccc3
UNII:
72LYC65SLS
Properties
Computed Properties
 
Complexity:
405  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.079g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.291g/mol
Monoisotopic Mass:
273.079g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6  

Synonyms
 
7-nitrobenz(a)anthracene 
7-nitrobenzanthracene 
CCRIS 5863 
7-Nitrobenzo[a]anthracene 
UNII-72LYC65SLS 
BRN 2284800 
72LYC65SLS 
CHEBI:82502 
7-Nitro-benzo[a]anthracene 
AC1L1IS8 
7-Nitrobenzo[a]anthracene # 
CHEMBL167941 
7-NITROBENZ(A)ANTHRACENE 
DTXSID0075077 
SCHEMBL15900491 
CTK4E3711 
KOPVBVBUIYTJBG-UHFFFAOYSA-N 
ZINC5935219 
ACM20268513 
LS-27881 
DB-045144 
FT-0637965 
C19471 
20268-51-3 
C-28701 
Benz[a]anthracene,7-nitro- 
CID30086 
C18-H11-N-O2 
4-05-00-02552 (Beilstein Handbook Reference) 
C038954 
7-Nitrobenz[a]anthracene 
7-Nitrobenzanthracene 
7-nitrotetraphene 
7-Nitro benz(a)anthracene 
Benz(a)anthracene, 7-nitro- 
Benz[a]anthracene, 7-nitro- 
Literature

Title: Mechanistic Investigations Into the Developmental Toxicity of Nitrated and Heterocyclic PAHs.

Journal: Toxicological sciences : an official journal of the Society of Toxicology 20170501

Title: Purge-assisted headspace solid-phase microextraction combined with gas chromatography/mass spectrometry for the determination of trace nitrated polycyclic aromatic hydrocarbons in aqueous samples.

Journal: Journal of chromatography. A 20121123

Title: Improvement of an automatic HPLC system for nitropolycyclic aromatic hydrocarbons: removal of an interfering peak and increase in the number of analytes.

Journal: Analytical sciences : the international journal of the Japan Society for Analytical Chemistry 20030201

Title: Induction of CYP1A1, CYP1A2, and CYP1B1 mRNAs by nitropolycyclic aromatic hydrocarbons in various human tissue-derived cells: chemical-, cytochrome P450 isoform-, and cell-specific differences.

Journal: Archives of toxicology 20020601

Title: Tumorigenicity of nitrated derivatives of pyrene, benz[a]anthracene, chrysene and benzo[a]pyrene in the newborn mouse assay.

Journal: Carcinogenesis 19860801

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