Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QM8SNH9TP7
EPA CompTox DTXSID2062034

Structure

InChI Key SZEBGAQWWSUOHT-UHFFFAOYSA-N
Smiles OC(=O)COc1ccc(Br)cc1
InChI
InChI=1S/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br1O3
Molecular Weight 229.96
AlogP 1.91
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1878-91-7
NORMAN SUSDAT
FDA SRS QM8SNH9TP7
PubChem 74657
ChemSpider 67232.0