Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KVZ1HMR84L
EPA CompTox DTXSID1037806

Structure

InChI Key FVFVNNKYKYZTJU-UHFFFAOYSA-N
Smiles c1(nc(nc(n1)Cl)N)N
InChI
InChI=1S/C3H4ClN5/c4-1-7-2(5)9-3(6)8-1/h(H4,5,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H4Cl1N5
Molecular Weight 145.02
AlogP -0.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 4.0
Polar Surface Area 92.17
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 3397-62-4
NORMAN SUSDAT
FDA SRS KVZ1HMR84L
PubChem 18831
ChemSpider 17781.0