Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WF978B639S
EPA CompTox DTXSID00194296

Structure

InChI Key XEAPZXNZOJGVCZ-UHFFFAOYSA-N
Smiles COc1cc2c(CCC(=O)C2)cc1
InChI
InChI=1S/C11H12O2/c1-13-11-5-3-8-2-4-10(12)6-9(8)7-11/h3,5,7H,2,4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O2
Molecular Weight 176.08
AlogP 1.75
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 4133-34-0
NORMAN SUSDAT
FDA SRS WF978B639S
PubChem 77785
ChemSpider 70182.0