Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80188219

Structure

InChI Key HPWJUEZFOUOUEO-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(cc(Cl)cc1)C#N
InChI
InChI=1S/C7H3ClN2O2/c8-6-1-2-7(10(11)12)5(3-6)4-9/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Cl1N2O2
Molecular Weight 181.99
AlogP 2.12
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 66.93
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 34662-31-2
NORMAN SUSDAT
PubChem 100506
ChemSpider 90806.0