Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50240338

Structure

InChI Key CGMOQQQFLMKYAH-UHFFFAOYSA-N
Smiles NCCNCC1=C(CNCCN)C(O)=CC=C1
InChI
InChI=1S/C12H22N4O/c13-4-6-15-8-10-2-1-3-12(17)11(10)9-16-7-5-14/h1-3,15-17H,4-9,13-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H22N4O1
Molecular Weight 238.18
AlogP -0.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 96.33
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 94031-00-2
NORMAN SUSDAT
PubChem 3023368
ChemSpider 2289599.0