Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20202160

Structure

InChI Key ZJSCDDIGFJQVAC-UHFFFAOYSA-N
Smiles NCCNCc1ccccc1O
InChI
InChI=1S/C9H14N2O/c10-5-6-11-7-8-3-1-2-4-9(8)12/h1-4,11-12H,5-7,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O1
Molecular Weight 166.11
AlogP 0.44
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 58.28
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 53894-28-3
NORMAN SUSDAT
PubChem 3033857
ChemSpider 2298437.0