Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VX2ZU89YBD
EPA CompTox DTXSID90370941

Structure

InChI Key JOTRPRKONYTVBV-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cnccc1Cl
InChI
InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3Cl1N2O2
Molecular Weight 157.99
AlogP 1.64
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 56.03
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13091-23-1
NORMAN SUSDAT
FDA SRS VX2ZU89YBD