Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DM28QN9QDY
EPA CompTox DTXSID00228267

Structure

InChI Key UMYZWICEDUEWIM-UHFFFAOYSA-N
Smiles COc1c(OC)cc(CC(=O)C)cc1
InChI
InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O3
Molecular Weight 194.09
AlogP 1.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 776-99-8
NORMAN SUSDAT
FDA SRS DM28QN9QDY
PubChem 69896
ChemSpider 63091.0