Keyword(s): Human Metabolites
Molecule Category Free-form
UNII A6EE0FM7AQ
EPA CompTox DTXSID00169828

Structure

InChI Key IRUZVWQOYLRAQX-UHFFFAOYSA-N
Smiles CCOC(=O)C(=Cc1ccco1)C(=O)OCC
InChI
InChI=1S/C12H14O5/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O5
Molecular Weight 238.08
AlogP 1.79
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 65.74
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 17448-96-3
NORMAN SUSDAT
FDA SRS A6EE0FM7AQ
PubChem 28550
ChemSpider 26561.0