Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 855N4XY7X8
EPA CompTox DTXSID20212880

Structure

InChI Key GFLPSABXBDCMCN-UHFFFAOYSA-N
Smiles CCOC(CCCN)OCC
InChI
InChI=1S/C8H19NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H19N1O2
Molecular Weight 161.14
AlogP 1.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 44.48
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 6346-09-4
NORMAN SUSDAT
FDA SRS 855N4XY7X8
PubChem 80672
ChemSpider 72857.0