Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00948392

Structure

InChI Key KLIOZNNMJDDNIF-UHFFFAOYSA-N
Smiles NCCCNCC(N)C
InChI
InChI=1/C6H17N3/c1-6(8)5-9-4-2-3-7/h6,9H,2-5,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H17N3
Molecular Weight 131.14
AlogP -0.73
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 64.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 25497-48-7
NORMAN SUSDAT
PubChem 10441738