Keyword(s): Human Metabolites
Molecule Category Free-form
UNII IJS443SLZG
EPA CompTox DTXSID7063928

Structure

InChI Key DTXVKPOKPFWSFF-UHFFFAOYSA-N
Smiles Nc1ccc(Cl)nn1
InChI
InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4Cl1N3
Molecular Weight 129.01
AlogP 0.54
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.53
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 5469-69-2
NORMAN SUSDAT
FDA SRS IJS443SLZG
PubChem 21643
ChemSpider 20342.0