Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071120

Structure

InChI Key GWDMSCZQYHAETO-UHFFFAOYSA-N
Smiles Oc1c2oc(=O)ccc2cc2c1OCC2
InChI
InChI=1S/C11H8O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-2,5,13H,3-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8O4
Molecular Weight 204.04
AlogP 1.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 59.67
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 68123-30-8
NORMAN SUSDAT
PubChem 106648
ChemSpider 95987.0