Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CZ35RFZ33U
EPA CompTox DTXSID40170150

Structure

InChI Key SZSLISKYJBQHQC-UHFFFAOYSA-N
Smiles Clc1ccc(C#N)c(c1)C#N
InChI
InChI=1S/C8H3ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3Cl1N2
Molecular Weight 162.0
AlogP 2.08
Hydrogen Bond Acceptor 2.0
Polar Surface Area 47.58
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 17654-68-1
NORMAN SUSDAT
FDA SRS CZ35RFZ33U
PubChem 87213
ChemSpider 78674.0