Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII 1D064NLD7G
EPA CompTox DTXSID60968970

Structure

InChI Key YKASHPSKFYVZRC-UHFFFAOYSA-M
Smiles [I-].O1C=CC=C1C[N+](C)(C)C
InChI
InChI=1/C8H14NO.HI/c1-9(2,3)7-8-5-4-6-10-8;/h4-6H,7H2,1-3H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14NO
Molecular Weight 267.01
AlogP -1.51
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 13.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 541-64-0
NORMAN SUSDAT
FDA SRS 1D064NLD7G
PubChem 10937