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Home > Nitro Compounds > 128714-75-0
128714-75-0 | Benzo[a]pyrene, 1,6-dinitro-
CAS No: 128714-75-0 Catalog No: AG000YBK MDL No:
Product Description
Catalog Number:
AG000YBK
Chemical Name:
Benzo[a]pyrene, 1,6-dinitro-
CAS Number:
128714-75-0
Molecular Formula:
C20H10N2O4
Molecular Weight:
342.3044
IUPAC Name:
1,6-dinitrobenzo[a]pyrene
InChI:
InChI=1S/C20H10N2O4/c23-21(24)17-10-6-11-5-7-16-19-13(8-9-15(17)18(11)19)12-3-1-2-4-14(12)20(16)22(25)26/h1-10H
InChI Key:
ZBUIFCQCAOFRJN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c2ccccc2c2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]
UNII:
A82AB37QSX
Properties
Complexity:
600
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.064g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.31g/mol
Monoisotopic Mass:
342.064g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
Literature
| Title | Journal |
|---|---|
| The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers. | Journal of hazardous materials 20090130 |
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