Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9HN55RQ07B
EPA CompTox DTXSID20187867

Structure

InChI Key IBKMZYWDWWIWEL-UHFFFAOYSA-N
Smiles Cc1c(N)cncc1
InChI
InChI=1S/C6H8N2/c1-5-2-3-8-4-6(5)7/h2-4H,7H2,1H3

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 3430-27-1
NORMAN SUSDAT
FDA SRS 9HN55RQ07B
PubChem 137935
ChemSpider 121583.0