Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 67WJC4Y2QY
EPA CompTox DTXSID5050428

Structure

InChI Key FXMWUTGUCAKGQL-UHFFFAOYSA-N
Smiles COc1cc(CC(C)N)c(OC)cc1Br
InChI
InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16Br1N1O2
Molecular Weight 273.04
AlogP 2.36
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 44.48
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 64638-07-9
NORMAN SUSDAT
FDA SRS 67WJC4Y2QY
PubChem 62065
ChemSpider 55902.0