Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WUB7AD3P3Q
EPA CompTox DTXSID7069495

Structure

InChI Key ZGIPPORIRYMMLA-UHFFFAOYSA-N
Smiles CCOc1c(ccc(c1)N(CC)CC)N=O
InChI
InChI=1S/C12H18N2O2/c1-4-14(5-2)10-7-8-11(13-15)12(9-10)16-6-3/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N2O2
Molecular Weight 222.14
AlogP 3.33
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 41.9
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 61791-76-2
NORMAN SUSDAT
FDA SRS WUB7AD3P3Q
PubChem 109134
ChemSpider 98136.0