Marvin  11100517242D          

 14 13  0  0  0  0            999 V2000
    0.6994    0.0558    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151    0.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    1.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296    1.7058    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    1.7058    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  2  10  -1  14   1
M  END
> <ID>
CHEBI:9546

> <NAME>
thimerosal

> <DEFINITION>
An alkylmercury compound (approximately 49% mercury by weight) used as an antiseptic and antifungal agent.

> <STAR>
3

> <SYNONYM>
thiomersalate; Thiomersal; Thimerosal; sodium merthiolate; sodium ethylmercurithiosalicylate; o-(ethylmercurithio)benzoic acid sodium salt; Merthiolate; mercurothiolate; ethylmercurithiosalicylic acid sodium salt; ethylmercurithiosalicylate sodium; ethyl(2-mercaptobenzoato-S)mercury sodium salt; [(o-carboxyphenyl)thio]ethylmercury sodium salt

> <IUPAC_NAME>
sodium ethyl[2-(sulfanyl-kappaS)benzoato(2-)]mercurate(1-); sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercurate(1-)

> <INN>
tiomersal; thiomersalum; thiomersal

> <FORMULA>
C9H9HgO2S.Na; C9H9HgNaO2S

> <MASS>
404.81233

> <MONOISOTOPIC_MASS>
405.99274

> <CHARGE>
0

> <SMILES>
[Na+].CC[Hg]Sc1ccccc1C([O-])=O

> <INCHI>
InChI=1S/C7H6O2S.C2H5.Hg.Na/c8-7(9)5-3-1-2-4-6(5)10;1-2;;/h1-4,10H,(H,8,9);1H2,2H3;;/q;;2*+1/p-2

> <INCHIKEY>
RTKIYNMVFMVABJ-UHFFFAOYSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
8169555

> <CAS_REGISTRY_NUMBER>
54-64-8

> <GMELIN_REGISTRY_NUMBER>
1677155

> <REAXYS_REGISTRY_NUMBER>
8169555

> <CHEMIDPLUS>
54-64-8

> <KEGG_DRUG_ACCESSION>
D00864

> <PUBMED_CITATION>
18837732; 21616561; 21785120; 22015977; 22366633; 22658806; 22811707; 23145070; 23223227; 23282150; 23401210; 23554557; 23843785; 23949514; 23965928; 23992327; 25042713

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