Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I8G31M1PRD
EPA CompTox DTXSID6061995

Structure

InChI Key GUTMBHHLVSFJIP-UHFFFAOYSA-N
Smiles COc1cc(OC)c(OC)cc1C(=O)C
InChI
InChI=1S/C11H14O4/c1-7(12)8-5-10(14-3)11(15-4)6-9(8)13-2/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O4
Molecular Weight 210.09
AlogP 1.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1818-28-6
NORMAN SUSDAT
FDA SRS I8G31M1PRD
PubChem 74560
ChemSpider 67139.0