Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YU5CMV56YZ
EPA CompTox DTXSID8066187

Structure

InChI Key BXXPSNZVGJRRDF-UHFFFAOYSA-N
Smiles Clc1cccc(c1)[N+]#N
InChI
InChI=1S/C6H4ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4H/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1N2
Molecular Weight 139.01
AlogP 2.82
Hydrogen Bond Acceptor 1.0
Polar Surface Area 28.15
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17333-84-5
NORMAN SUSDAT
FDA SRS YU5CMV56YZ
PubChem 87059
ChemSpider 78530.0