Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30167877

Structure

InChI Key GSMSOLOCRKCJMR-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCCCCN1CCOCC1
InChI
InChI=1S/C22H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-19-21-24-22-20-23/h2-22H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H45N1O1
Molecular Weight 339.35
AlogP 6.58
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 12.47
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 16528-77-1
NORMAN SUSDAT
PubChem 85475
ChemSpider 77089.0