Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ES5WQ31089
EPA CompTox DTXSID1075430

Structure

InChI Key MURGITYSBWUQTI-UHFFFAOYSA-N
Smiles OC(=O)c1ccccc1C1c2ccc(O)cc2Oc2c1ccc(O)c2
InChI
InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H14O5
Molecular Weight 334.08
AlogP 4.08
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 86.99
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 518-44-5
NORMAN SUSDAT
FDA SRS ES5WQ31089
PubChem 68205
ChemSpider 61512.0