Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QBO0R34RWA
EPA CompTox DTXSID40180693

Structure

InChI Key DBPNSECLVZPWET-UHFFFAOYSA-N
Smiles COC(=O)c1cc(OC)c(Br)c(OC)c1
InChI
InChI=1S/C10H11BrO4/c1-13-7-4-6(10(12)15-3)5-8(14-2)9(7)11/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Br1O4
Molecular Weight 273.98
AlogP 2.25
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 44.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 26050-64-6
NORMAN SUSDAT
FDA SRS QBO0R34RWA
PubChem 117713
ChemSpider 105193.0