Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70374927

Structure

InChI Key UXSNXOMMJXTFEG-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(CBr)c(OC)c1
InChI
InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Br1O3
Molecular Weight 257.99
AlogP 2.38
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 70264-94-7
NORMAN SUSDAT
PubChem 2759828
ChemSpider 2040577.0