Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068369

Structure

InChI Key YUTFBICAYRWLGQ-UHFFFAOYSA-N
Smiles COC(OC)c1ccc(cc1)C(=O)OC
InChI
InChI=1S/C11H14O4/c1-13-10(12)8-4-6-9(7-5-8)11(14-2)15-3/h4-7,11H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O4
Molecular Weight 210.09
AlogP 1.76
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 42228-16-0
NORMAN SUSDAT
PubChem 170620
ChemSpider 149170.0