Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HF9PL7VW3G
EPA CompTox DTXSID5060352

Structure

InChI Key RZTIWMXQXBQJNE-UHFFFAOYSA-N
Smiles Oc1cc2c(cc1)C(=O)c1c(cc(O)cc1)C2=O
InChI
InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17/h1-6,15-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8O4
Molecular Weight 240.04
AlogP 1.87
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Polar Surface Area 74.6
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 572-93-0
NORMAN SUSDAT
FDA SRS HF9PL7VW3G
PubChem 68445
ChemSpider 61725.0