Keyword(s): Human Metabolites
Molecule Category Free-form
UNII W6CUT74DPE
EPA CompTox DTXSID90199518

Structure

InChI Key XKDZQCLCLGOJHN-UHFFFAOYSA-N
Smiles Cc1ccc(N)nc1N
InChI
InChI=1S/C6H9N3/c1-4-2-3-5(7)9-6(4)8/h2-3H,1H3,(H4,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3
Molecular Weight 123.08
AlogP 0.38
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 3.0
Polar Surface Area 65.66
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 51566-22-4
NORMAN SUSDAT
FDA SRS W6CUT74DPE
PubChem 103907
ChemSpider 93813.0