Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90234099

Structure

InChI Key DQTQYVYXIOQYGN-UHFFFAOYSA-N
Smiles COCCOCCOCCOCCN
InChI
InChI=1S/C9H21NO4/c1-11-4-5-13-8-9-14-7-6-12-3-2-10/h2-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H21N1O4
Molecular Weight 207.15
AlogP -0.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 62.94
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 85030-56-4
NORMAN SUSDAT
PubChem 22639371
ChemSpider 11511148.0