Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10232759

Structure

InChI Key VPFFEXFYHFIBNR-UHFFFAOYSA-N
Smiles O=c1ccocc1c1ccccc1c1ccccc1
InChI
InChI=1S/C17H12O2/c18-17-10-11-19-12-16(17)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12O2
Molecular Weight 248.08
AlogP 3.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 30.21
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 83863-62-1
NORMAN SUSDAT
PubChem 44152009
ChemSpider 21163715.0