Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P577557492
EPA CompTox DTXSID1061237

Structure

InChI Key BGUWFUQJCDRPTL-UHFFFAOYSA-N
Smiles O=Cc1ccncc1
InChI
InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5N1O1
Molecular Weight 107.04
AlogP 0.89
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 872-85-5
NORMAN SUSDAT
FDA SRS P577557492
PubChem 13389
ChemSpider 12816.0