Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7W77749TKE
EPA CompTox DTXSID0067131

Structure

InChI Key JMJDXDJTXDRLAL-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCN1CCOCC1
InChI
InChI=1S/C18H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-17-20-18-16-19/h2-18H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H37N1O1
Molecular Weight 283.29
AlogP 5.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 12.47
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 25727-93-9
NORMAN SUSDAT
FDA SRS 7W77749TKE
PubChem 117616
ChemSpider 105105.0