Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40208604

Structure

InChI Key WVJCRTSTRGRJJT-UHFFFAOYSA-N
Smiles Oc1ccc2c(=O)ccoc2c1
InChI
InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O3
Molecular Weight 162.03
AlogP 1.5
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 50.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 59887-89-7
NORMAN SUSDAT
PubChem 5409279
ChemSpider 4548072.0