thiomersal

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Stem definition	Drug id	CAS RN
mercury-containing drugs, antimicrobial or diuretic	4733	54-64-8

Stem definition

Drug id

CAS RN

mercury-containing drugs, antimicrobial or diuretic

4733

54-64-8

Description:

Molecule	Description
Synonyms: thiomersal ethylmercurithiosalicylate sodium salt mercurothiolate merthiolate merthiolate sodium sodium merthiolate thimerosal thimersalate thiomersalate	An ethylmercury-sulfidobenzoate that has been used as a preservative in VACCINES; ANTIVENINS; and OINTMENTS. It was formerly used as a topical antiseptic. It degrades to ethylmercury and thiosalicylate. Molecular weight: 404.81 Formula: C9H9HgNaO2S CLOGP: LIPINSKI: None HAC: None HDO: None TPSA: ALOGS: ROTB: None

Molecule

Description

Synonyms:

thiomersal
ethylmercurithiosalicylate sodium salt
mercurothiolate
merthiolate
merthiolate sodium
sodium merthiolate
thimerosal
thimersalate
thiomersalate

An ethylmercury-sulfidobenzoate that has been used as a preservative in VACCINES; ANTIVENINS; and OINTMENTS. It was formerly used as a topical antiseptic. It degrades to ethylmercury and thiosalicylate.

Molecular weight: 404.81
Formula: C9H9HgNaO2S
CLOGP:
LIPINSKI: None
HAC: None
HDO: None
TPSA:
ALOGS:
ROTB: None

FDA Adverse Event Reporting System (Female)

MedDRA adverse event term	Likelihood ratio	Likelihood ratio threshold	Patients taking drug having adverse event	Patients taking drug not having adverse event	Patients not taking drug having adverse event	Patients not taking drug not having adverse event
Gastrointestinal toxicity	384.15	55.39	84	3024	9383	90615956
Pulmonary toxicity	362.27	55.39	83	3025	11448	90613891
Neoplasm malignant	282.18	55.39	85	3023	33795	90591544
Joint injury	276.55	55.39	83	3025	32581	90592758
Hepatotoxicity	256.87	55.39	85	3023	45757	90579582
Therapy non-responder	167.03	55.39	85	3023	136619	90488720
Joint stiffness	165.19	55.39	71	3037	77971	90547368
Musculoskeletal pain	151.74	55.39	86	3022	171165	90454174
C-reactive protein abnormal	143.38	55.39	75	3033	127354	90497985
Drug hypersensitivity	132.07	55.39	116	2992	463493	90161846
Therapeutic product effect incomplete	116.58	55.39	76	3032	193820	90431519
Musculoskeletal stiffness	108.71	55.39	86	3022	296446	90328893
Treatment failure	100.49	55.39	83	3025	303845	90321494
Infection	89.84	55.39	84	3024	362010	90263329
Pain in extremity	76.17	55.39	85	3023	450444	90174895
Arthropathy	75.86	55.39	77	3031	366165	90259174
Joint swelling	65.31	55.39	83	3025	503217	90122122
Drug intolerance	58.31	55.39	74	3034	447517	90177822
Condition aggravated	57.31	55.39	85	3023	595460	90029879

MedDRA adverse event term

Likelihood ratio

Likelihood ratio threshold

Patients taking drug having adverse event

Patients taking drug not having adverse event

Patients not taking drug having adverse event

Patients not taking drug not having adverse event

Gastrointestinal toxicity

384.15

55.39

3024

9383

90615956

Pulmonary toxicity

362.27

55.39

3025

11448

90613891

Neoplasm malignant

282.18

55.39

3023

33795

90591544

Joint injury

276.55

55.39

3025

32581

90592758

Hepatotoxicity

256.87

55.39

3023

45757

90579582

Therapy non-responder

167.03

55.39

3023

136619

90488720

Joint stiffness

165.19

55.39

3037

77971

90547368

Musculoskeletal pain

151.74

55.39

3022

171165

90454174

C-reactive protein abnormal

143.38

55.39

3033

127354

90497985

Drug hypersensitivity

132.07

55.39

116

2992

463493

90161846

Therapeutic product effect incomplete

116.58

55.39

3032

193820

90431519

Musculoskeletal stiffness

108.71

55.39

3022

296446

90328893

Treatment failure

100.49

55.39

3025

303845

90321494

Infection

89.84

55.39

3024

362010

90263329

Pain in extremity

76.17

55.39

3023

450444

90174895

Arthropathy

75.86

55.39

3031

366165

90259174

Joint swelling

65.31

55.39

3025

503217

90122122

Drug intolerance

58.31

55.39

3034

447517

90177822

Condition aggravated

57.31

55.39

3023

595460

90029879

FDA Adverse Event Reporting System (Geriatric)

MedDRA adverse event term	Likelihood ratio	Likelihood ratio threshold	Patients taking drug having adverse event	Patients taking drug not having adverse event	Patients not taking drug having adverse event	Patients not taking drug not having adverse event
Gastrointestinal toxicity	181.62	49.37	43	2289	11105	110575862
Pulmonary toxicity	161.76	49.37	43	2289	17703	110569264
Neoplasm malignant	134.44	49.37	44	2288	37099	110549868
Joint injury	127.28	49.37	43	2289	39951	110547016
Hepatotoxicity	111.46	49.37	44	2288	63356	110523611
Joint stiffness	98.70	49.37	41	2291	67202	110519765
Therapy non-responder	89.43	49.37	50	2282	157257	110429710
Drug hypersensitivity	81.64	49.37	71	2261	454019	110132948
Musculoskeletal pain	69.75	49.37	45	2287	182978	110403989
Musculoskeletal stiffness	54.71	49.37	46	2286	279776	110307191
C-reactive protein abnormal	54.64	49.37	34	2298	129661	110457306
Allergy to chemicals	49.81	49.37	12	2320	3313	110583654

MedDRA adverse event term

Likelihood ratio

Likelihood ratio threshold

Patients taking drug having adverse event

Patients taking drug not having adverse event

Patients not taking drug having adverse event

Patients not taking drug not having adverse event

Gastrointestinal toxicity

181.62

49.37

2289

11105

110575862

Pulmonary toxicity

161.76

49.37

2289

17703

110569264

Neoplasm malignant

134.44

49.37

2288

37099

110549868

Joint injury

127.28

49.37

2289

39951

110547016

Hepatotoxicity

111.46

49.37

2288

63356

110523611

Joint stiffness

98.70

49.37

2291

67202

110519765

Therapy non-responder

89.43

49.37

2282

157257

110429710

Drug hypersensitivity

81.64

49.37

2261

454019

110132948

Musculoskeletal pain

69.75

49.37

2287

182978

110403989

Musculoskeletal stiffness

54.71

49.37

2286

279776

110307191

C-reactive protein abnormal

54.64

49.37

2298

129661

110457306

Allergy to chemicals

49.81

49.37

2320

3313

110583654

Pharmacologic Action:

Source	Code	Description
ATC	D08AK06	DERMATOLOGICALS ANTISEPTICS AND DISINFECTANTS ANTISEPTICS AND DISINFECTANTS Mercurial products
FDA CS	M0000728	Allergens
MeSH PA	D010592	Pharmaceutic Aids
MeSH PA	D011310	Preservatives, Pharmaceutical
FDA PE	N0000175629	Increased Histamine Release
FDA PE	N0000184306	Cell-mediated Immunity
FDA EPC	N0000185508	Standardized Chemical Allergen
CHEBI has role	CHEBI:48218	antiseptic drug
CHEBI has role	CHEBI:48219	disinfectant
CHEBI has role	CHEBI:64951	anti-HBV agent
CHEBI has role	CHEBI:86327	antifungal drug
CHEBI has role	CHEBI:88188	drug allergen

Source

Code

Description

ATC

D08AK06

DERMATOLOGICALS
ANTISEPTICS AND DISINFECTANTS
ANTISEPTICS AND DISINFECTANTS
Mercurial products

FDA CS

M0000728

Allergens

MeSH PA

D010592

Pharmaceutic Aids

MeSH PA

D011310

Preservatives, Pharmaceutical

FDA PE

N0000175629

Increased Histamine Release

FDA PE

N0000184306

Cell-mediated Immunity

FDA EPC

N0000185508

Standardized Chemical Allergen

CHEBI has role

CHEBI:48218

antiseptic drug

CHEBI has role

CHEBI:48219

disinfectant

CHEBI has role

CHEBI:64951

anti-HBV agent

CHEBI has role

CHEBI:86327

antifungal drug

CHEBI has role

CHEBI:88188

drug allergen

Bioactivity Summary:

Target	Class	Pharos	UniProt	Type	Activity value (-log[M])	Bioact source
Alpha-2A adrenergic receptor	GPCR	P08913	ADA2A_HUMAN	Ki	6.70	DRUG MATRIX
Sodium-dependent serotonin transporter	Transporter	P31645	SC6A4_HUMAN	Ki	5.97	DRUG MATRIX
Sodium-dependent noradrenaline transporter	Transporter	P23975	SC6A2_HUMAN	Ki	6.04	DRUG MATRIX
5-hydroxytryptamine receptor 6	GPCR	P50406	5HT6R_HUMAN	Ki	5.56	DRUG MATRIX
Alpha-2B adrenergic receptor	GPCR	P18089	ADA2B_HUMAN	Ki	7.07	DRUG MATRIX
D(3) dopamine receptor	GPCR	P35462	DRD3_HUMAN	Ki	7.54	DRUG MATRIX
Alpha-2C adrenergic receptor	GPCR	P18825	ADA2C_HUMAN	Ki	6.14	DRUG MATRIX
Cytochrome P450 2D6	Enzyme	P10635	CP2D6_HUMAN	IC50	5.52	DRUG MATRIX
Adenosine receptor A3	GPCR	P0DMS8	AA3R_HUMAN	Ki	5.72	DRUG MATRIX
Carbonic anhydrase 4	Enzyme	P22748	CAH4_HUMAN	Ki	5.25	CHEMBL
Carbonic anhydrase 12	Enzyme	O43570	CAH12_HUMAN	Ki	5.16	CHEMBL
Carbonic anhydrase 5A, mitochondrial	Enzyme	P35218	CAH5A_HUMAN	Ki	5.14	CHEMBL
Carbonic anhydrase 5B, mitochondrial	Enzyme	Q9Y2D0	CAH5B_HUMAN	Ki	5.23	CHEMBL
Carbonic anhydrase 7	Enzyme	P43166	CAH7_HUMAN	Ki	4.96	CHEMBL
Toll-like receptor 9	Membrane receptor	Q9NR96	TLR9_HUMAN	IC50	5.20	CHEMBL
Carbonic anhydrase 3	Enzyme	P07451	CAH3_HUMAN	Ki	5.20	CHEMBL
Carbonic anhydrase 6	Enzyme	P23280	CAH6_HUMAN	Ki	5.29	CHEMBL
Carbonic anhydrase 14	Enzyme	Q9ULX7	CAH14_HUMAN	Ki	5.18	CHEMBL
Mitogen-activated protein kinase 3	Kinase	P27361	MK03_HUMAN	IC50	6.11	DRUG MATRIX
Carbonic anhydrase 13	Enzyme	Q8N1Q1	CAH13_HUMAN	Ki	5.16	CHEMBL
Beta-lactamase	Enzyme		Q932Y6_PSEAI	IC50	4.77	CHEMBL
Replicase polyprotein 1ab	Enzyme		R1AB_SARS2	IC50	6.22	CHEMBL

Target

Class

Pharos

UniProt

Action

Type

Activity value
(-log[M])

Mechanism
action

Bioact source

MoA source

Alpha-2A adrenergic receptor

GPCR

P08913

ADA2A_HUMAN

6.70

DRUG MATRIX

Sodium-dependent serotonin transporter

Transporter

P31645

SC6A4_HUMAN

5.97

DRUG MATRIX

Sodium-dependent noradrenaline transporter

Transporter

P23975

SC6A2_HUMAN

6.04

DRUG MATRIX

5-hydroxytryptamine receptor 6

GPCR

P50406

5HT6R_HUMAN

5.56

DRUG MATRIX

Alpha-2B adrenergic receptor

GPCR

P18089

ADA2B_HUMAN

7.07

DRUG MATRIX

D(3) dopamine receptor

GPCR

P35462

DRD3_HUMAN

7.54

DRUG MATRIX

Alpha-2C adrenergic receptor

GPCR

P18825

ADA2C_HUMAN

6.14

DRUG MATRIX

Cytochrome P450 2D6

Enzyme

P10635

CP2D6_HUMAN

IC50

5.52

DRUG MATRIX

Adenosine receptor A3

GPCR

P0DMS8

AA3R_HUMAN

5.72

DRUG MATRIX

Carbonic anhydrase 4

Enzyme

P22748

CAH4_HUMAN

5.25

CHEMBL

Carbonic anhydrase 12

Enzyme

O43570

CAH12_HUMAN

5.16

CHEMBL

Carbonic anhydrase 5A, mitochondrial

Enzyme

P35218

CAH5A_HUMAN

5.14

CHEMBL

Carbonic anhydrase 5B, mitochondrial

Enzyme

Q9Y2D0

CAH5B_HUMAN

5.23

CHEMBL

Carbonic anhydrase 7

Enzyme

P43166

CAH7_HUMAN

4.96

CHEMBL

Toll-like receptor 9

Membrane receptor

Q9NR96

TLR9_HUMAN

IC50

5.20

CHEMBL

Carbonic anhydrase 3

Enzyme

P07451

CAH3_HUMAN

5.20

CHEMBL

Carbonic anhydrase 6

Enzyme

P23280

CAH6_HUMAN

5.29

CHEMBL

Carbonic anhydrase 14

Enzyme

Q9ULX7

CAH14_HUMAN

5.18

CHEMBL

Mitogen-activated protein kinase 3

Kinase

P27361

MK03_HUMAN

IC50

6.11

DRUG MATRIX

Carbonic anhydrase 13

Enzyme

Q8N1Q1

CAH13_HUMAN

5.16

CHEMBL

Beta-lactamase

Enzyme

Q932Y6_PSEAI

IC50

4.77

CHEMBL

Replicase polyprotein 1ab

Enzyme

R1AB_SARS2

IC50

6.22

CHEMBL

External reference:

ID	Source
D00864	KEGG_DRUG
4017480	VUID
N0000145868	NUI
4017480	VANDF
CHEBI:9546	CHEBI
T0M	PDB_CHEM_ID
CHEMBL508338	ChEMBL_ID
DB11590	DRUGBANK_ID
10472	RXNORM
5568	MMSL
NOCODE	MMSL
003125	NDDF
016161	NDDF
3379001	SNOMEDCT_US
411211004	SNOMEDCT_US
C0039867	UMLSCUI
D013849	MESH_DESCRIPTOR_UI
16684434	PUBCHEM_CID
2548	INN_ID
2225PI3MOV	UNII

Source

D00864

KEGG_DRUG

4017480

VUID

N0000145868

NUI

4017480

VANDF

CHEBI:9546

CHEBI

T0M