Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068197

Structure

InChI Key DGZKNRWILMSAAJ-UHFFFAOYSA-N
Smiles NCCN(CCO)CCNCCO
InChI
InChI=1S/C8H21N3O2/c9-1-4-11(6-8-13)5-2-10-3-7-12/h10,12-13H,1-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H21N3O2
Molecular Weight 191.16
AlogP -2.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 81.75
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 39701-29-6
NORMAN SUSDAT
PubChem 162390
ChemSpider 142584.0