Marvin  03161214362D          

  6  5  0  0  0  0            999 V2000
    8.4081  -12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081  -11.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1218  -12.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944  -12.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944  -13.3378    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9702  -12.0965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <ID>
CHEBI:64206

> <NAME>
bromochloroacetic acid

> <DEFINITION>
A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by bromine while a second is replaced by chlorine. A low-melting (27.5-31.5°C), hygroscopic crystalline solid, it can be formed during the disinfection (by chlorination) of water that contains bromide ions and organic matter, so can occur in drinking water as a byproduct of the disinfection process.

> <STAR>
3

> <SYNONYM>
chlorobromoacetic acid; bromochloroethanoic acid; BrCH(Cl)COOH; BrCH(Cl)CO2H

> <IUPAC_NAME>
bromo(chloro)acetic acid

> <FORMULA>
C2H2BrClO2

> <MASS>
173.39300

> <MONOISOTOPIC_MASS>
171.89267

> <CHARGE>
0

> <SMILES>
OC(=O)C(Cl)Br

> <INCHI>
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)

> <INCHIKEY>
GEHJBWKLJVFKPS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
5589-96-8

> <REAXYS_REGISTRY_NUMBER>
1720556

> <CHEMIDPLUS>
5589-96-8

> <KEGG_COMPOUND_ACCESSION>
C19212

> <PUBMED_CITATION>
10910985; 12075119; 12830896; 15686870; 18075178; 19340096; 20839218

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