Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D3RZ54FMP5
EPA CompTox DTXSID60191761

Structure

InChI Key HUQGLWLBOCSVMD-UHFFFAOYSA-N
Smiles Cc1cc(N)nc(N)c1
InChI
InChI=1S/C6H9N3/c1-4-2-5(7)9-6(8)3-4/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 38439-33-7
NORMAN SUSDAT
FDA SRS D3RZ54FMP5
PubChem 3015981
ChemSpider 2284011.0