Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J233Y1I55I
EPA CompTox DTXSID8059768

Structure

InChI Key BCMCBBGGLRIHSE-UHFFFAOYSA-N
Smiles o1cnc2c1cccc2
InChI
InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N1O1
Molecular Weight 119.04
AlogP 1.83
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.03
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 273-53-0
NORMAN SUSDAT
FDA SRS J233Y1I55I
PubChem 9228
ChemSpider 8873.0