Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3CN01F5ZJ5
EPA CompTox DTXSID1022396

Structure

InChI Key RTIXKCRFFJGDFG-UHFFFAOYSA-N
Smiles Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
InChI
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O4
Molecular Weight 254.06
AlogP 2.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 70.67
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 480-40-0
NORMAN SUSDAT
FDA SRS 3CN01F5ZJ5
PubChem 5281607
ChemSpider 4444926.0