Mrv0541 02241205422D          

 14 14  0  0  0  0            999 V2000
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 Na  0  0  0  0  0  0  0  0  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1364

> <DATABASE_NAME>
t3db

> <SMILES>
CC[Hg]SC1=CC=CC=C1C(=O)O[Na]

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
RTKIYNMVFMVABJ-UHFFFAOYSA-L

> <FORMULA>
C9H9HgNaO2S

> <MOLECULAR_WEIGHT>
404.81

> <EXACT_MASS>
405.992720501

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.446109183861473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl({2-[(sodiooxy)carbonyl]phenyl}sulfanyl)mercury

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.2646

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.608625064101537

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
48.05960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl({2-[(sodiooxy)carbonyl]phenyl}sulfanyl)mercury

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1364

> <NAME>
Thiomersal

> <CAS>
54-64-8

> <SYNONYMS>
((o-carboxyphenyl)thio) ethylmercury sodium salt; 2-(Ethylmercuriomercapto)benzoic acid sodium salt; Estivin; Ethyl (sodium o-mercaptobenzoato)mercury; ethyl(2-mercaptobenzoato-S)mercury sodium salt; Ethyl(2-mercaptobenzoato-S)mercury, sodium salt; Ethylmercurithiosalicyclic acid, sodium salt; Ethylmercurithiosalicylate sodium; Ethylmercurithiosalicylate sodium salt; Ethylmercurithiosalicylic acid sodium salt; Mercurate(1-), ethyl(2-mercaptobenzoato(2-)-O,S)-, sodium; Mercurate(1-), ethyl(o-mercaptobenzoato(2-))-, sodium; Mercurate(1-), {ethyl[2-mercaptobenzoato(2-)-O,S]-,} sodium; Mercurate(1-), {ethyl[o-mercaptobenzoato(2-)]-,} sodium; Mercurothiolate; Mercurothiolatum; Merfamin; Merphol; Merseptyl; Merthiolate; Merthiolate salt; Merthiolate sodium; Mertorgan; Merzonin; Merzonin sodium; Merzonin, sodium salt; O-(Ethylmercurithio)benzoic acid sodium salt; Sodium 2-(ethylmercurithio)benzoate; Sodium ethylmercuric thiosalicylate; Sodium ethylmercurithiosalicylate; Sodium merthiolate; Sodium o-(ethylmercurithio)benzoate; Sodium salt of 2-(carboxyphenyl)thioethylmercury; Thimerosal; Thimerosalate; Thimerosalum; Thimerosol; Thimersalate; Thiomerosal; Thiomersalat; Thiomersalate; Vitaseptol loesung; [(o-carboxyphenyl)thio]ethylmercury sodium salt

> <TYPES>
Mercury Compound; Organic Compound; Aromatic Hydrocarbon; Ester; Organometallic; Pollutant; Drug; Synthetic Compound

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