Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 339V6S6PPS
EPA CompTox DTXSID20199647

Structure

InChI Key ZEBBLOXDLGIMEG-UHFFFAOYSA-N
Smiles CCc1c(C)[nH]cc1C
InChI
InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1
Molecular Weight 123.1
AlogP 2.19
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 15.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 517-22-6
NORMAN SUSDAT
FDA SRS 339V6S6PPS
PubChem 10600
ChemSpider 10155.0