Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3B6ZBQ6RDU
EPA CompTox DTXSID5069704

Structure

InChI Key SYVTVOOPVKBARJ-UHFFFAOYSA-N
Smiles CCN(CCOC)c1cc(C)c(cc1)N=O
InChI
InChI=1S/C12H18N2O2/c1-4-14(7-8-16-3)11-5-6-12(13-15)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N2O2
Molecular Weight 222.14
AlogP 2.87
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 63134-20-3
NORMAN SUSDAT
FDA SRS 3B6ZBQ6RDU
PubChem 113051
ChemSpider 101325.0