Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60435435

Structure

InChI Key GURVSGCCXMIFMQ-UHFFFAOYSA-N
Smiles CC(CC1=CC(=C(C=C1OC)Br)OC)NC
InChI
InChI=1S/C12H18BrNO2/c1-8(14-2)5-9-6-12(16-4)10(13)7-11(9)15-3/h6-8,14H,5H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18Br1N1O2
Molecular Weight 287.05
AlogP 2.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 30.49
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 155638-80-5
NORMAN SUSDAT
PubChem 10085486
ChemSpider 8261023.0