Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90194063

Structure

InChI Key NBTVYAUPXIBYLV-UHFFFAOYSA-N
Smiles COCCOCCOCCNCCOCCOCCOC
InChI
InChI=1S/C14H31NO6/c1-16-7-9-20-13-11-18-5-3-15-4-6-19-12-14-21-10-8-17-2/h15H,3-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H31N1O6
Molecular Weight 309.22
AlogP -0.06
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 67.41
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 41121-04-4
NORMAN SUSDAT
PubChem 3016250
ChemSpider 2284229.0