Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3H98KE2CER
EPA CompTox DTXSID40219194

Structure

InChI Key YDHNHFNGJCKAIZ-UHFFFAOYSA-N
Smiles Clc1nc(=O)[nH]c(=O)[nH]1
InChI
InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H2Cl1N3O2
Molecular Weight 146.98
AlogP -0.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Polar Surface Area 79.13
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 69125-10-6
NORMAN SUSDAT
FDA SRS 3H98KE2CER
PubChem 118372
ChemSpider 105798.0