Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10166328

Structure

InChI Key YKUDHBLDJYZZQS-UHFFFAOYSA-N
Smiles Clc1nc(=O)nc(Cl)[nH]1
InChI
InChI=1S/C3HCl2N3O/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H1Cl2N3O1
Molecular Weight 164.95
AlogP 0.88
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 58.9
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 15791-08-9
NORMAN SUSDAT
PubChem 17724
ChemSpider 16752.0