Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066186

Structure

InChI Key HGOUHLGJFUPVGS-UHFFFAOYSA-N
Smiles Clc1c(cccc1)[N+]#N
InChI
InChI=1S/C6H4ClN2/c7-5-3-1-2-4-6(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 17333-83-4
NORMAN SUSDAT
PubChem 87058
ChemSpider 78529.0