Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 233XU2TT5S
EPA CompTox DTXSID00170919

Structure

InChI Key QXAFZEQRMJNPLY-UHFFFAOYSA-N
Smiles COC(=O)c1cc(Br)c(cc1Br)C(=O)OC
InChI
InChI=1S/C10H8Br2O4/c1-15-9(13)5-3-8(12)6(4-7(5)11)10(14)16-2/h3-4H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8Br2O4
Molecular Weight 349.88
AlogP 2.78
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 18014-00-1
NORMAN SUSDAT
FDA SRS 233XU2TT5S
PubChem 87401
ChemSpider 78683.0