Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CG29V43MZQ
EPA CompTox DTXSID70202514

Structure

InChI Key NNZHIHXNIKLVHS-UHFFFAOYSA-N
Smiles OCCCN(CCO)CCN(CCCO)CCCO
InChI
InChI=1S/C13H30N2O4/c16-10-1-4-14(5-2-11-17)7-8-15(9-13-19)6-3-12-18/h16-19H,1-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H30N2O4
Molecular Weight 278.22
AlogP -1.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 87.4
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 5417-05-0
NORMAN SUSDAT
FDA SRS CG29V43MZQ
PubChem 79444
ChemSpider 71761.0