Mrv0541 03061414562D          

 10 10  0  0  0  0            999 V2000
    9.2742   -1.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7031   -0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2742   -0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    0.5388    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8453   -1.9361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7030   -1.9363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  9  2  0  0  0  0
  3  5  1  0  0  0  0
  9  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  2  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:28755

> <NAME>
2,4,6-trichlorophenol

> <DEFINITION>
A trichlorophenol with phenolic substituents on positions 2, 4 and 6.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:898; CHEBI:19334

> <SYNONYM>
2,4,6-Trichlorophenol; 2,4,6-TCP; 1,3,5-Trichloro-2-hydroxybenzene

> <IUPAC_NAME>
2,4,6-trichlorophenol

> <FORMULA>
C6H3Cl3O; C6H3Cl3O

> <MASS>
197.44600

> <MONOISOTOPIC_MASS>
195.92495

> <CHARGE>
0

> <SMILES>
Oc1c(Cl)cc(Cl)cc1Cl

> <INCHI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <INCHIKEY>
LINPIYWFGCPVIE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
776729

> <CAS_REGISTRY_NUMBER>
88-06-2

> <GMELIN_REGISTRY_NUMBER>
3766

> <REAXYS_REGISTRY_NUMBER>
776729

> <CHEMIDPLUS>
88-06-2

> <KEGG_COMPOUND_ACCESSION>
C07098

> <METACYC_ACCESSION>
TRICHLOROPHENOL

> <NIST_CHEMISTRY_WEBBOOK>
88-06-2

> <PDBECHEM_ACCESSION>
T6C

> <WIKIPEDIA_ACCESSION>
2,4,6-Trichlorophenol

> <PUBMED_CITATION>
21863115; 22748215; 23995979; 24078273

$$$$