Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30972660

Structure

InChI Key DZIYAIZKJOHVQC-KLXURFKVSA-N
Smiles Cl.Cl.CCOC(=O)[C@@H](N)CCCCN
InChI
InChI=1/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H20Cl2N2O2
Molecular Weight 246.09
AlogP 0.85
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 78.34
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5721-12-0
NORMAN SUSDAT
PubChem 2738124
ChemSpider 14941314.0