Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20177501

Structure

InChI Key VYLTWLWJTAJDSS-UHFFFAOYSA-N
Smiles COC(=O)c1cc(C(=O)OC)c(OC)cc1
InChI
InChI=1S/C11H12O5/c1-14-9-5-4-7(10(12)15-2)6-8(9)11(13)16-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O5
Molecular Weight 224.07
AlogP 1.27
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 61.83
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22955-73-3
NORMAN SUSDAT
PubChem 89938
ChemSpider 81186.0