Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID601006091

Structure

InChI Key MXKMWLFIQAWNMD-UHFFFAOYSA-N
Smiles BrC1=CC=2C=C(OC2C(=C1)CC)C(O)CNC(C)(C)C
InChI
InChI=1/C16H22BrNO2/c1-5-10-6-12(17)7-11-8-14(20-15(10)11)13(19)9-18-16(2,3)4/h6-8,13,18-19H,5,9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22BrNO2
Molecular Weight 339.08
AlogP 4.18
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 45.4
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 85536-86-3
NORMAN SUSDAT
PubChem 11970958