Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3MM3JQH7MX
EPA CompTox DTXSID50196725

Structure

InChI Key BJJDXAFKCKSLTE-UHFFFAOYSA-N
Smiles Cc1cc(N)nc(C)n1
InChI
InChI=1S/C6H9N3/c1-4-3-6(7)9-5(2)8-4/h3H,1-2H3,(H2,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N3
Molecular Weight 123.08
AlogP 0.51
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 461-98-3
NORMAN SUSDAT
FDA SRS 3MM3JQH7MX
PubChem 68039
ChemSpider 61354.0