Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HCL6S9K23A
EPA CompTox DTXSID7025716

Structure

InChI Key WVZWEMOFSIEEMU-UHFFFAOYSA-N
Smiles O=c1c(=O)c2c(cccc2)c1=O
InChI
InChI=1S/C9H4O3/c10-7-5-3-1-2-4-6(5)8(11)9(7)12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H4O3
Molecular Weight 160.02
AlogP -0.2
Hydrogen Bond Acceptor 3.0
Polar Surface Area 51.21
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 485-47-2
NORMAN SUSDAT
FDA SRS HCL6S9K23A
PubChem 70309
ChemSpider 63492.0