Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8C7O46G78K
EPA CompTox DTXSID0047450

Structure

InChI Key PZBQVZFITSVHAW-UHFFFAOYSA-N
Smiles Clc1ccc2n[nH]nc2c1
InChI
InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1N3
Molecular Weight 153.01
AlogP 1.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 41.57
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 94-97-3
NORMAN SUSDAT
FDA SRS 8C7O46G78K
PubChem 66760
ChemSpider 60126.0