Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20235695

Structure

InChI Key QJHGJSHNFXKDQH-UHFFFAOYSA-N
Smiles Cc1c(Cl)nc[nH]1
InChI
InChI=1S/C4H5ClN2/c1-3-4(5)7-2-6-3/h2H,1H3,(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl1N2
Molecular Weight 116.01
AlogP 1.37
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 28.68
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 86604-94-6
NORMAN SUSDAT
PubChem 313196
ChemSpider 277012.0