Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C5161AF8BX
EPA CompTox DTXSID60161404

Structure

InChI Key FGVRUUHJVIWSEN-UHFFFAOYSA-N
Smiles COc1c(OC)cc(cc1)C(=O)C(C)C
InChI
InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.11
AlogP 2.54
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 14046-55-0
NORMAN SUSDAT
FDA SRS C5161AF8BX
PubChem 26422
ChemSpider 24616.0