Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 847G178BMC
EPA CompTox DTXSID9048568

Structure

InChI Key WPSYTTKBGAZSCX-UHFFFAOYSA-N
Smiles CCCCCCC[N+](CC)(CC)CCCCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H37Cl1N1
Molecular Weight 338.26
AlogP 6.49
Number of Rotational Bond 13.0
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 68379-02-2
NORMAN SUSDAT
FDA SRS 847G178BMC
PubChem 2798
ChemSpider 152930.0