Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UD92EG356Q
EPA CompTox DTXSID70202791

Structure

InChI Key RVAZTALKWVETPN-UHFFFAOYSA-N
Smiles CC(=O)Oc1cc2c(CCC2)cc1
InChI
InChI=1S/C11H12O2/c1-8(12)13-11-6-5-9-3-2-4-10(9)7-11/h5-7H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O2
Molecular Weight 176.08
AlogP 2.1
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5440-82-4
NORMAN SUSDAT
FDA SRS UD92EG356Q
PubChem 79504
ChemSpider 71814.0