Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YNQ49M599X
EPA CompTox DTXSID80211551

Structure

InChI Key MFFMQGGZCLEMCI-UHFFFAOYSA-N
Smiles Cc1cc(C)c[nH]1
InChI
InChI=1S/C6H9N/c1-5-3-6(2)7-4-5/h3-4,7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9N1
Molecular Weight 95.07
AlogP 1.63
Hydrogen Bond Donor 1.0
Polar Surface Area 15.79
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 625-82-1
NORMAN SUSDAT
FDA SRS YNQ49M599X
PubChem 39539
ChemSpider 11762.0