Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KPT9T4S9QZ
EPA CompTox DTXSID30201402

Structure

InChI Key APWZAIZNWQFZBK-UHFFFAOYSA-N
Smiles CCOC1=CC=CC2=CC=CC=C21
InChI
InChI=1S/C12H12O/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O1
Molecular Weight 172.09
AlogP 3.24
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5328-01-8
NORMAN SUSDAT
FDA SRS KPT9T4S9QZ
PubChem 21403
ChemSpider 20115.0