Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2D7E8SD3ZF
EPA CompTox DTXSID70235342

Structure

InChI Key BCKVHOUUJMYIAN-UHFFFAOYSA-N
Smiles Brc1cc2c(cc1)C(=O)OC2=O
InChI
InChI=1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H3Br1O3
Molecular Weight 225.93
AlogP 1.76
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 86-90-8
NORMAN SUSDAT
FDA SRS 2D7E8SD3ZF
PubChem 66590
ChemSpider 59959.0