Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20207498

Structure

InChI Key DUXQSFDZZHXQGM-UHFFFAOYSA-N
Smiles COC(=O)c1c(CBr)c2ccccc2o1
InChI
InChI=1S/C11H9BrO3/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H9Br1O3
Molecular Weight 267.97
AlogP 3.11
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 39.44
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 58763-73-8
NORMAN SUSDAT
PubChem 100838
ChemSpider 87762.0