Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2G0EH7N6YB
EPA CompTox DTXSID30878870

Structure

InChI Key CTRLRINCMYICJO-UHFFFAOYSA-N
Smiles [N-]=[N+]=NC=1C=CC=CC1
InChI
InChI=1/C6H5N3/c7-9-8-6-4-2-1-3-5-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N3
Molecular Weight 119.05
AlogP 2.63
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 48.76
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 622-37-7
NORMAN SUSDAT
FDA SRS 2G0EH7N6YB
PubChem 69319