Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LD58GX58VW
EPA CompTox DTXSID20227414

Structure

InChI Key WBUOVKBZJOIOAE-UHFFFAOYSA-N
Smiles Clc1cccc(c1)C#N
InChI
InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1
Molecular Weight 137.0
AlogP 2.21
Hydrogen Bond Acceptor 1.0
Polar Surface Area 23.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 766-84-7
NORMAN SUSDAT
FDA SRS LD58GX58VW
PubChem 13015
ChemSpider 12474.0