Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00207254

Structure

InChI Key FJVSTYFZOUSZCS-UHFFFAOYSA-N
Smiles CC(=O)Oc1c(OC(=O)C)cc(cc1)C(=O)[O-]
InChI
InChI=1S/C11H10O6/c1-6(12)16-9-4-3-8(11(14)15)5-10(9)17-7(2)13/h3-5H,1-2H3,(H,14,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10O6
Molecular Weight 238.05
AlogP 1.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 89.9
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 58534-64-8
NORMAN SUSDAT
PubChem 94097
ChemSpider 71.0