Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5278IBF644
EPA CompTox DTXSID3047421

Structure

InChI Key YNQZVOWNJKASKQ-UHFFFAOYSA-N
Smiles CC(C)(C)c1cnccn1
InChI
InChI=1S/C8H12N2/c1-8(2,3)7-6-9-4-5-10-7/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N2
Molecular Weight 136.1
AlogP 1.77
Hydrogen Bond Acceptor 2.0
Polar Surface Area 25.78
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 32741-11-0
NORMAN SUSDAT
FDA SRS 5278IBF644
PubChem 122943
ChemSpider 109586.0