Mrv1909 12231902522D          

 14 13  0  0  0  0            999 V2000
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    1.3635    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7  9  2  0  0  0  0
M  CHG  2  11  -1  14   1
M  END
> <DATABASE_ID>
DB11590

> <DATABASE_NAME>
drugbank

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

> <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>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995842367067216

> <JCHEM_AVERAGE_POLARIZABILITY>
20.597166143238596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [(2-carboxylatophenyl)sulfanyl](ethyl)mercury

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.3533999999999997

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.619026745143535

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
59.82430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11590

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Thimerosal

> <SYNONYMS>
[(o-carboxyphenyl)thio]ethylmercury sodium salt; BTL-TML-COVID; BTL-TML-HSV; BTL-TML001; ethyl(2-mercaptobenzoato-S)mercury sodium salt; ethylmercurithiosalicylate sodium; ethylmercurithiosalicylic acid sodium salt; mercurothiolate; o-(ethylmercurithio)benzoic acid sodium salt; sodium ethylmercurithiosalicylate; sodium merthiolate; Thimerosal; Thiomersal; Thiomersalate; Thiomersalum; Tiomersal

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test; Welders Eye Ease

> <INTERNATIONAL_BRANDS>
Mersol

$$$$