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Home > Nitro Compounds > 1767-28-8
1767-28-8 | 1-Pyrenol, 6-nitro-
CAS No: 1767-28-8 Catalog No: AG0024UN MDL No:
Product Description
Catalog Number:
AG0024UN
Chemical Name:
1-Pyrenol, 6-nitro-
CAS Number:
1767-28-8
Molecular Formula:
C16H9NO3
Molecular Weight:
263.2476
IUPAC Name:
6-nitropyren-1-ol
InChI:
InChI=1S/C16H9NO3/c18-14-8-4-10-1-5-11-13(17(19)20)7-3-9-2-6-12(14)16(10)15(9)11/h1-8,18H
InChI Key:
MAVZUIFIVMZYMX-UHFFFAOYSA-N
SMILES:
Oc1ccc2c3c1ccc1c3c(cc2)c(cc1)[N+](=O)[O-]
UNII:
2W8PM9YHGL
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.058g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
263.252g/mol
Monoisotopic Mass:
263.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
Literature
| Title | Journal |
|---|---|
| Metabolic activation of carcinogenic 1-nitropyrene by human cytochrome P450 1B1 in Salmonella typhimurium strain expressing an O-acetyltransferase in SOS/umu assay. | Mutation research 20011018 |
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