Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 44JW8Z2KXD
EPA CompTox DTXSID3067158

Structure

InChI Key AYTSDBGAHOKDHJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(cccc1)[N+]#N
InChI
InChI=1S/C6H4N3O2/c7-8-5-3-1-2-4-6(5)9(10)11/h1-4H/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4N3O2
Molecular Weight 150.03
AlogP 2.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 71.29
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 25910-37-6
NORMAN SUSDAT
FDA SRS 44JW8Z2KXD
PubChem 110493
ChemSpider 99181.0