Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20968178

Structure

InChI Key KFJZVXKPPQIYCG-UHFFFAOYSA-N
Smiles [Cl-].O=C(OCCCCCCCC[NH+](CC)CC)C1=CC(OC)=C(OC)C(OC)=C1
InChI
InChI=1/C22H37NO5.ClH/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4;/h16-17H,6-15H2,1-5H3;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H37NO5
Molecular Weight 431.24
AlogP 4.97
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 57.23
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 53464-72-5
NORMAN SUSDAT
PubChem 5494