Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C8A6LHH76W
EPA CompTox DTXSID50208276

Structure

InChI Key FWQHNLCNFPYBCA-UHFFFAOYSA-N
Smiles O=C1OC2(c3c1cccc3)c1c(Oc3c2cccc3)cccc1
InChI
InChI=1S/C20H12O3/c21-19-13-7-1-2-8-14(13)20(23-19)15-9-3-5-11-17(15)22-18-12-6-4-10-16(18)20/h1-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H12O3
Molecular Weight 300.08
AlogP 4.25
Hydrogen Bond Acceptor 3.0
Polar Surface Area 35.53
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 596-24-7
NORMAN SUSDAT
FDA SRS C8A6LHH76W
PubChem 68994
ChemSpider 62216.0