Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5XGB6YT2PH
EPA CompTox DTXSID10172560

Structure

InChI Key ROYHWGZNGMXQEU-UHFFFAOYSA-N
Smiles Cc1c(Cl)nnc(Cl)c1
InChI
InChI=1S/C5H4Cl2N2/c1-3-2-4(6)8-9-5(3)7/h2H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl2N2
Molecular Weight 161.98
AlogP 2.09
Hydrogen Bond Acceptor 2.0
Polar Surface Area 25.78
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 19064-64-3
NORMAN SUSDAT
FDA SRS 5XGB6YT2PH
PubChem 87923
ChemSpider 79323.0