Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5S5A2Q39HX
EPA CompTox DTXSID20873536

Structure

InChI Key DQFBYFPFKXHELB-VAWYXSNFSA-N
Smiles O=C(c1ccccc1)/C=C/c1ccccc1
InChI
InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H12O1
Molecular Weight 208.09
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 614-47-1
NORMAN SUSDAT
FDA SRS 5S5A2Q39HX
PubChem 637760
ChemSpider 553346.0