Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0070312

Structure

InChI Key OMWVNQFGCGNZHE-UHFFFAOYSA-N
Smiles COc1cc2c(cc1OC)C(=O)CC(C)(C)O2
InChI
InChI=1S/C13H16O4/c1-13(2)7-9(14)8-5-11(15-3)12(16-4)6-10(8)17-13/h5-6H,7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O4
Molecular Weight 236.1
AlogP 2.45
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 44.76
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 65383-61-1
NORMAN SUSDAT
PubChem 103373
ChemSpider 93340.0