Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WYJ3C99GPF
EPA CompTox DTXSID20175082

Structure

InChI Key ZFBKYGFPUCUYIF-UHFFFAOYSA-N
Smiles Nc1ccc(C#N)c(Cl)c1
InChI
InChI=1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1N2
Molecular Weight 152.01
AlogP 1.79
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 49.81
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 20925-27-3
NORMAN SUSDAT
FDA SRS WYJ3C99GPF
PubChem 88728
ChemSpider 6985.0