Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80394676

Structure

InChI Key JTYDXPPFLQSEAQ-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)c1ccc(Br)cc1
InChI
InChI=1S/C11H13BrO2/c1-11(2,10(13)14-3)8-4-6-9(12)7-5-8/h4-7H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13Br1O2
Molecular Weight 256.01
AlogP 2.9
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 154825-97-5
NORMAN SUSDAT
PubChem 3651431
ChemSpider 2885105.0