Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 394N1Z644H
EPA CompTox DTXSID1044720

Structure

InChI Key ORLGLBZRQYOWNA-UHFFFAOYSA-N
Smiles Cc1cc(N)ncc1
InChI
InChI=1S/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N2
Molecular Weight 108.07
AlogP 0.8
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Polar Surface Area 39.64
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 695-34-1
NORMAN SUSDAT
FDA SRS 394N1Z644H
PubChem 1533
ChemSpider 1479.0