Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2GQP44MUH2
EPA CompTox DTXSID00216240

Structure

InChI Key JAUPUQRPBNDMDT-UHFFFAOYSA-N
Smiles ClC1=NC=CC=C1C#N
InChI
InChI=1S/C6H3ClN2/c7-6-5(4-8)2-1-3-9-6/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl1N2
Molecular Weight 138.0
AlogP 1.61
Hydrogen Bond Acceptor 2.0
Polar Surface Area 36.68
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 6602-54-6
NORMAN SUSDAT
FDA SRS 2GQP44MUH2
PubChem 81079
ChemSpider 73147.0