Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30184448

Structure

InChI Key MXCZYRJBEZWBSA-UHFFFAOYSA-N
Smiles Clc1nc(NCC=C)nc(Cl)n1
InChI
InChI=1S/C6H6Cl2N4/c1-2-3-9-6-11-4(7)10-5(8)12-6/h2H,1,3H2,(H,9,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Cl2N4
Molecular Weight 204.0
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 53.93
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 30369-80-3
NORMAN SUSDAT
PubChem 35294
ChemSpider 32489.0