Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40171905

Structure

InChI Key VUMPFOPENBVFOF-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(C(=O)OC)c(Br)c1
InChI
InChI=1S/C10H9BrO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9Br1O4
Molecular Weight 271.97
AlogP 2.02
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 18643-86-2
NORMAN SUSDAT
PubChem 87741
ChemSpider 79159.0