Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M85TMJ2E7K
EPA CompTox DTXSID20168616

Structure

InChI Key BPTYMRSBTUERSW-UHFFFAOYSA-N
Smiles Nc1n[nH]c2c1ccc(Cl)c2
InChI
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N3
Molecular Weight 167.03
AlogP 1.63
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 3.0
Polar Surface Area 55.43
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 16889-21-7
NORMAN SUSDAT
FDA SRS M85TMJ2E7K
PubChem 85628
ChemSpider 77228.0