Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 35ANN6MRBM
EPA CompTox DTXSID0044860

Structure

InChI Key QUXLCYFNVNNRBE-UHFFFAOYSA-N
Smiles Cc1nc(N)ccc1
InChI
InChI=1S/C6H8N2/c1-5-3-2-4-6(7)8-5/h2-4H,1H3,(H2,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2
Molecular Weight 108.07
AlogP 0.97
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.91
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 1824-81-3
NORMAN SUSDAT
FDA SRS 35ANN6MRBM
PubChem 15765
ChemSpider 14991.0