Mrv0541 05201417492D          

 12 11  0  0  0  0            999 V2000
    1.8821  -10.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676  -11.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531  -11.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965  -11.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965  -12.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821  -11.5276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110  -10.7026    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3110  -11.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255  -11.9401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0264  -11.1069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6608  -12.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616  -12.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <ID>
CHEBI:6908

> <NAME>
trichlorfon

> <DEFINITION>
A phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group.

> <STAR>
3

> <SYNONYM>
Trichlorfon; Metrifonate; Methyl chlorophos; Chlorophos; 1-Hydroxy-2,2,2-trichloroethylphosphonic acid dimethyl ester; (+-)-Trichlorfon

> <IUPAC_NAME>
dimethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate

> <INN>
metrifonatum; metrifonato; metrifonate; metrifonate

> <FORMULA>
C4H8Cl3O4P

> <MASS>
257.43700

> <MONOISOTOPIC_MASS>
255.92258

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3

> <INCHIKEY>
NFACJZMKEDPNKN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
52-68-6

> <REAXYS_REGISTRY_NUMBER>
1709434

> <CHEMIDPLUS>
52-68-6

> <KEGG_COMPOUND_ACCESSION>
C07971

> <KEGG_DRUG_ACCESSION>
D00805

> <LINCS_ACCESSION>
LSM-4995

> <NIST_CHEMISTRY_WEBBOOK>
52-68-6

> <WIKIPEDIA_ACCESSION>
Metrifonate

> <PUBMED_CITATION>
19775726; 24122545

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