Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P8K3M9GKQ5
EPA CompTox DTXSID10165154

Structure

InChI Key GTIKLPYCSAMPNG-UHFFFAOYSA-N
Smiles Clc1cccc(CC#N)c1
InChI
InChI=1S/C8H6ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1
Molecular Weight 151.02
AlogP 2.41
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 23.79
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1529-41-5
NORMAN SUSDAT
FDA SRS P8K3M9GKQ5
PubChem 73722
ChemSpider 14470.0