NAV

Ethylmercurithiosalicylic acid

Identification

Generic Name
Ethylmercurithiosalicylic acid
DrugBank Accession Number
DB02731
Background

Ethylmercurithiosalicylic acid is a topical antiseptic used on skin and mucous membranes. It is also used as a preservative in pharmaceuticals.

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 382.83
Monoisotopic: 384.010775858
Chemical Formula
C9H10HgO2S
Synonyms
  • [(o-carboxyphenyl)thio]ethylmercury
  • 2-(ethylmercuri-thio)-benzoic acid
  • 2-(ethylmercuriothio)benzoic acid
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USuccinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrialNot AvailableHumans
UMulti-sensor signal transduction histidine kinaseNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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International/Other Brands
Elcide / Merseptyl

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
O-sulfanylbenzoic acids
Alternative Parents
Benzoic acids / Thiophenols / Benzoyl derivatives / Carboxylic acid salts / Organic transition metal salts / Monocarboxylic acids and derivatives / Carboxylic acids / Thiols / Organooxygen compounds / Organic oxides
show 2 more
Substituents
Aromatic homomonocyclic compound / Arylthiol / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Hydrocarbon / Hydrocarbon derivative / Monocarboxylic acid or derivatives
show 9 more
Molecular Framework
Not Available
External Descriptors
alkylmercury compound (CHEBI:33214)
Affected organisms
Not Available

Chemical Identifiers

UNII
4071N4J64W
CAS number
148-61-8
InChI Key
HXQVQGWHFRNKMS-UHFFFAOYSA-M
InChI
InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-1
IUPAC Name
[(2-carboxyphenyl)sulfanyl](ethyl)mercury
SMILES
CC[Hg]SC1=CC=CC=C1C(O)=O

References

General References
Not Available
PubChem Compound
67361
PubChem Substance
46506518
ChemSpider
60691
BindingDB
50366032
RxNav
1546427
ChEBI
33214
PDBe Ligand
EMT
PDB Entries
1kdg / 1o9l / 2ypd / 3a0w / 4gsr

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
  • Akorn Inc.
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility4.63 mg/mLALOGPS
logP2.15ALOGPS
logP2.35Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.62Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity48.99 m3·mol-1Chemaxon
Polarizability21.08 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9961
Blood Brain Barrier+0.9615
Caco-2 permeable+0.6586
P-glycoprotein substrateNon-substrate0.7855
P-glycoprotein inhibitor INon-inhibitor0.9463
P-glycoprotein inhibitor IINon-inhibitor0.9897
Renal organic cation transporterNon-inhibitor0.8877
CYP450 2C9 substrateNon-substrate0.739
CYP450 2D6 substrateNon-substrate0.8709
CYP450 3A4 substrateNon-substrate0.7779
CYP450 1A2 substrateNon-inhibitor0.6683
CYP450 2C9 inhibitorNon-inhibitor0.6653
CYP450 2D6 inhibitorNon-inhibitor0.8804
CYP450 2C19 inhibitorNon-inhibitor0.822
CYP450 3A4 inhibitorNon-inhibitor0.8345
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8352
Ames testNon AMES toxic0.9055
CarcinogenicityNon-carcinogens0.5283
BiodegradationNot ready biodegradable0.6595
Rat acute toxicity2.4796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9771
hERG inhibition (predictor II)Non-inhibitor0.9656
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Key enzyme for ketone body catabolism. Transfers the CoA moiety from succinate to acetoacetate. Formation of the enzyme-CoA intermediate proceeds via an unstable anhydride species formed between th...
Gene Name
OXCT1
Uniprot ID
P55809
Uniprot Name
Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial
Molecular Weight
56157.175 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Multi-sensor signal transduction histidine kinase
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Phosphorelay sensor kinase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q9X180
Uniprot Name
Sensor histidine kinase
Molecular Weight
88728.26 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45