Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4070613

Structure

InChI Key FQLQZBMPYBYGRU-UHFFFAOYSA-N
Smiles O=CCc1ccc2CCCCc2c1
InChI
InChI=1S/C12H14O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h5-6,8-9H,1-4,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O1
Molecular Weight 174.1
AlogP 2.31
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 67801-18-7
NORMAN SUSDAT
PubChem 105644
ChemSpider 95233.0