Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LN9NCA5P2M
EPA CompTox DTXSID50239868

Structure

InChI Key XBLPHYSLHRGMNW-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Cl)ccc(c1)C#N
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(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 939-80-0
NORMAN SUSDAT
FDA SRS LN9NCA5P2M
PubChem 13655
ChemSpider 13066.0