Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ES52GBM5WR
EPA CompTox DTXSID20236329

Structure

InChI Key LOQLDQJTSMKBJU-UHFFFAOYSA-N
Smiles ClCc1ccc(cc1)C#N
InChI
InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1
Molecular Weight 151.02
AlogP 2.3
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 874-86-2
NORMAN SUSDAT
FDA SRS ES52GBM5WR
PubChem 70127
ChemSpider 63315.0