Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60353084

Structure

InChI Key FKRXXAMAHOGYNT-UHFFFAOYSA-N
Smiles Cc1nc(Cl)c(N)c(Cl)n1
InChI
InChI=1S/C5H5Cl2N3/c1-2-9-4(6)3(8)5(7)10-2/h8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5Cl2N3
Molecular Weight 176.99
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 51.8
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 39906-04-2
NORMAN SUSDAT
PubChem 736674
ChemSpider 643784.0