Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XA09SR3JI3
EPA CompTox DTXSID80202722

Structure

InChI Key BTOFIDLWQJCUJG-UHFFFAOYSA-N
Smiles COc1cc(C)c(C=O)c(C)c1C
InChI
InChI=1S/C11H14O2/c1-7-5-11(13-4)9(3)8(2)10(7)6-12/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O2
Molecular Weight 178.1
AlogP 2.43
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54344-92-2
NORMAN SUSDAT
FDA SRS XA09SR3JI3
PubChem 824142
ChemSpider 719921.0