Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NNG5CDX49U
EPA CompTox DTXSID50219746

Structure

InChI Key DKSQDSSMOUQQRK-UHFFFAOYSA-N
Smiles OCCCNCc1cccnc1
InChI
InChI=1S/C9H14N2O/c12-6-2-5-11-8-9-3-1-4-10-7-9/h1,3-4,7,11-12H,2,5-6,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O1
Molecular Weight 166.11
AlogP 0.55
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 45.15
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 6951-00-4
NORMAN SUSDAT
FDA SRS NNG5CDX49U
PubChem 81390
ChemSpider 73438.0