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

Structure

InChI Key WDNYOQDNYCWKPU-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C(=O)Oc1ccc(OC(=O)c2ccc(O)cc2)cc1
InChI
InChI=1S/C20H14O6/c21-15-5-1-13(2-6-15)19(23)25-17-9-11-18(12-10-17)26-20(24)14-3-7-16(22)8-4-14/h1-12,21-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14O6
Molecular Weight 350.08
AlogP 3.54
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 93.06
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 53201-62-0
NORMAN SUSDAT
PubChem 11035492
ChemSpider 9210666.0