Marvin  01170817002D          

  6  5  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <ID>
CHEBI:36386

> <NAME>
dichloroacetic acid

> <DEFINITION>
An organochlorine compound comprising acetic acid carrying two chloro substituents at the 2-position. It occurs in nature in seaweed, Asparagopsis taxiformis.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:23695; CHEBI:4502; CHEBI:49918

> <SYNONYM>
Dichloroacetate; DICHLORO-ACETIC ACID; Dichloressigsaeure; dichloracetic acid; bichloracetic acid; 2,2-dichloroacetic acid

> <IUPAC_NAME>
dichloroacetic acid

> <FORMULA>
C2H2Cl2O2

> <MASS>
128.94148

> <MONOISOTOPIC_MASS>
127.94318

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

> <INCHIKEY>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1098596

> <CAS_REGISTRY_NUMBER>
79-43-6

> <GMELIN_REGISTRY_NUMBER>
2477

> <REAXYS_REGISTRY_NUMBER>
1098596

> <CHEMIDPLUS>
79-43-6

> <DRUGBANK_ACCESSION>
DB08809

> <KEGG_COMPOUND_ACCESSION>
C11149

> <LINCS_ACCESSION>
LSM-5314

> <METACYC_ACCESSION>
CPD-9674

> <NIST_CHEMISTRY_WEBBOOK>
79-43-6

> <PDBECHEM_ACCESSION>
TF4

> <WIKIPEDIA_ACCESSION>
Dichloroacetic_acid

> <PUBMED_CITATION>
24112699

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