Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZS4YVY14OF
EPA CompTox DTXSID40186897

Structure

InChI Key PGZHSVWXFKKCNR-UHFFFAOYSA-N
Smiles Clc1cccc(n1)C#N
InChI
InChI=1S/C6H3ClN2/c7-6-3-1-2-5(4-8)9-6/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl1N2
Molecular Weight 138.0
AlogP 1.61
Hydrogen Bond Acceptor 2.0
Polar Surface Area 36.68
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 33252-29-8
NORMAN SUSDAT
FDA SRS ZS4YVY14OF
PubChem 118424
ChemSpider 81059.0