Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SA5YV6UQF5
EPA CompTox DTXSID90188220

Structure

InChI Key OZKOAADVLVCNFO-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(ccc(Cl)c1)C#N
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/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 34662-32-3
NORMAN SUSDAT
FDA SRS SA5YV6UQF5
PubChem 96924
ChemSpider 87516.0