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17573-15-8 | Benzo[a]pyrene, 9,10-dihydro-
CAS No: 17573-15-8 Catalog No: AG00215N MDL No:
Product Description
Catalog Number:
AG00215N
Chemical Name:
Benzo[a]pyrene, 9,10-dihydro-
CAS Number:
17573-15-8
Molecular Formula:
C20H14
Molecular Weight:
254.3252
IUPAC Name:
9,10-dihydrobenzo[a]pyrene
InChI:
InChI=1S/C20H14/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1,3-6,8-12H,2,7H2
InChI Key:
CRWVCBYUFDAUHN-UHFFFAOYSA-N
SMILES:
C1=Cc2c(CC1)c1ccc3c4c1c(c2)ccc4ccc3
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
254.11g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
254.332g/mol
Monoisotopic Mass:
254.11g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
Literature
| Title | Journal |
|---|---|
| Vibrational and electronic spectra of 9,10-dihydrobenzo(a)pyren-7(8H)-one and 7,8,9,10-tetrahydrobenzo(a)pyrene: an experimental and computational study. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20111015 |
| Functional characterization of human cytochrome P450 2S1 using a synthetic gene-expressed protein in Escherichia coli. | Molecular pharmacology 20091101 |
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