ChEBI


  9  9  0  0  0  0  0  0  0  0  1 V2000
    8.7752   -4.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9250   -6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254   -6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6254   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0748   -4.2715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -8.2824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  8  2  1  0  0  0  0
  5  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <ID>
CHEBI:16738

> <NAME>
2,4-dichlorophenol

> <DEFINITION>
A dichlorophenol that is phenol carrying chloro substituents at positions 2 and 4.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19350; CHEBI:11440; CHEBI:909

> <SYNONYM>
2,4-dichlorophenol; 2,4-Dichlorophenol

> <IUPAC_NAME>
2,4-dichlorophenol

> <FORMULA>
C6H4Cl2O

> <MASS>
163.00076

> <MONOISOTOPIC_MASS>
161.96392

> <CHARGE>
0

> <SMILES>
Oc1ccc(Cl)cc1Cl

> <INCHI>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <INCHIKEY>
HFZWRUODUSTPEG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
120-83-2

> <GMELIN_REGISTRY_NUMBER>
261170

> <REAXYS_REGISTRY_NUMBER>
742467

> <CHEMIDPLUS>
120-83-2

> <KEGG_COMPOUND_ACCESSION>
C02625

> <METACYC_ACCESSION>
24-DICHLOROPHENOL

> <NIST_CHEMISTRY_WEBBOOK>
120-83-2

> <WIKIPEDIA_ACCESSION>
2,4-Dichlorophenol

> <PUBMED_CITATION>
10633543

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