Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0064961

Structure

InChI Key UPVBKNZVOJNQKE-UHFFFAOYSA-N
Smiles Nc1cc(Cl)nc(Cl)n1
InChI
InChI=1S/C4H3Cl2N3/c5-2-1-3(7)9-4(6)8-2/h1H,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3Cl2N3
Molecular Weight 162.97
AlogP 1.2
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 52.53
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 10132-07-7
NORMAN SUSDAT
PubChem 82387
ChemSpider 74350.0