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Home > Nitro Compounds > 70021-99-7
70021-99-7 | 1-nitrobenzo(a)pyrene
CAS No: 70021-99-7 Catalog No: AG00FU01 MDL No:
Product Description
Catalog Number:
AG00FU01
Chemical Name:
1-nitrobenzo(a)pyrene
CAS Number:
70021-99-7
IUPAC Name:
1-nitrobenzo[a]pyrene
InChI:
InChI=1S/C20H11NO2/c22-21(23)18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(18)19(12)20(14)16/h1-11H
InChI Key:
ICKISBPYFVBVQG-UHFFFAOYSA-N
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.079g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.313g/mol
Monoisotopic Mass:
297.079g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
Literature
| Title | Journal |
|---|---|
| Electronic properties of some nitrobenzo[a]pyrene isomers: a possible relationship to mutagenic activity. | Journal of molecular modeling 20080601 |
| Structure and vibrational spectra of mononitrated benzo[a]pyrenes. | The journal of physical chemistry. A 20060112 |
| Micronucleus induction and chromosomal aberration of 1- and 3-nitroazabenzo[a]pyrene and their N-oxides. | Mutagenesis 20010501 |
| Short-term bioassays of nitro derivatives of benzo[a]pyrene and perylene. | Carcinogenesis 19840701 |
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