Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MG7CQ3NRA2
EPA CompTox DTXSID00181388

Structure

InChI Key POUITAHNNRJWMA-UHFFFAOYSA-N
Smiles Oc1cc2c(OC(=O)C2)cc1
InChI
InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6O3
Molecular Weight 150.03
AlogP 0.85
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2688-48-4
NORMAN SUSDAT
FDA SRS MG7CQ3NRA2
PubChem 75898
ChemSpider 68403.0