Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30169412

Structure

InChI Key FXYQRYGWWZKUFV-UHFFFAOYSA-N
Smiles NNc1ccc(Cl)nn1
InChI
InChI=1S/C4H5ClN4/c5-3-1-2-4(7-6)9-8-3/h1-2H,6H2,(H,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Cl1N4
Molecular Weight 144.02
AlogP -0.16
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Polar Surface Area 67.06
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 17284-97-8
NORMAN SUSDAT
PubChem 100787
ChemSpider 91067.0