Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 44A3273EW7
EPA CompTox DTXSID40143122

Structure

InChI Key BDXJANJAHYKTMI-UHFFFAOYSA-N
Smiles Cc1c(C)c(C)c(C)[nH]1
InChI
InChI=1S/C8H13N/c1-5-6(2)8(4)9-7(5)3/h9H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13N1
Molecular Weight 123.1
AlogP 2.25
Hydrogen Bond Donor 1.0
Polar Surface Area 15.79
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1003-90-3
NORMAN SUSDAT
FDA SRS 44A3273EW7
PubChem 70484
ChemSpider 63661.0