Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90885863

Structure

InChI Key CVZUMGUZDAWOGA-UHFFFAOYSA-N
Smiles COC(=O)C1OC1c1ccc(OC)cc1
InChI
InChI=1S/C11H12O4/c1-13-8-5-3-7(4-6-8)9-10(15-9)11(12)14-2/h3-6,9-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O4
Molecular Weight 208.07
AlogP 1.31
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 48.06
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 105560-93-8
NORMAN SUSDAT
PubChem 92325
ChemSpider 83351.0