Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D5ZKJ773UV
EPA CompTox DTXSID5063025

Structure

InChI Key QQKHASOJMBEMJE-UHFFFAOYSA-N
Smiles CC/C(=Cc1ccccc1)/C(=O)C
InChI
InChI=1S/C12H14O/c1-3-12(10(2)13)9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b12-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O1
Molecular Weight 174.1
AlogP 3.07
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 69390-24-5
NORMAN SUSDAT
FDA SRS D5ZKJ773UV
PubChem 102412
ChemSpider 92495.0