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199-54-2 | Benz[e]aceanthrylene
CAS No: 199-54-2 Catalog No: AG002BVQ MDL No:
Product Description
Catalog Number:
AG002BVQ
Chemical Name:
Benz[e]aceanthrylene
CAS Number:
199-54-2
Molecular Formula:
C20H12
Molecular Weight:
252.3093
IUPAC Name:
pentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(19),2,4,6,8,10,12(20),13,15,17-decaene
InChI:
InChI=1S/C20H12/c1-4-8-17-13(5-1)11-15-9-10-18-16-7-3-2-6-14(16)12-19(17)20(15)18/h1-12H
InChI Key:
YPMKRLARTMANBR-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)cc1c3c2C=Cc3cc2c1cccc2
Properties
Complexity:
408
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.094g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.316g/mol
Monoisotopic Mass:
252.094g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
Literature
| Title | Journal |
|---|---|
| An in silico approach for evaluating a fraction-based, risk assessment method for total petroleum hydrocarbon mixtures. | Journal of toxicology 20120101 |
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