Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50885586

Structure

InChI Key QOLZSDCQKOPCHX-UHFFFAOYSA-M
Smiles [Cl-].O=C(OC(C)C)C1=CC=C[N+](=C1)CC=2C=CC=CC2
InChI
InChI=1/C16H18NO2.ClH/c1-13(2)19-16(18)15-9-6-10-17(12-15)11-14-7-4-3-5-8-14;/h3-10,12-13H,11H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18NO2
Molecular Weight 291.1
AlogP -0.41
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 30.18
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 34395-10-3
NORMAN SUSDAT
PubChem 118675