Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5071098

Structure

InChI Key JUBIAYKRGCULNU-UHFFFAOYSA-N
Smiles CN(C)CCOCCCN(CO)CO
InChI
InChI=1S/C9H22N2O3/c1-10(2)5-7-14-6-3-4-11(8-12)9-13/h12-13H,3-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H22N2O3
Molecular Weight 206.16
AlogP -0.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 56.17
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68109-94-4
NORMAN SUSDAT
PubChem 106604
ChemSpider 73206.0