Ethylmercurithiosalicylic acid
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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
- Weight
- Average: 382.83
Monoisotopic: 384.010775858 - Chemical Formula
- C9H10HgO2S
- Synonyms
- [(o-carboxyphenyl)thio]ethylmercury
- 2-(ethylmercuri-thio)-benzoic acid
- 2-(ethylmercuriothio)benzoic acid
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USuccinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial Not Available Humans USensor histidine kinase Not Available Thermotoga 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
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- 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
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 4.63 mg/mL ALOGPS logP 2.15 ALOGPS logP 2.35 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.62 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 48.99 m3·mol-1 Chemaxon Polarizability 21.08 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9961 Blood Brain Barrier + 0.9615 Caco-2 permeable + 0.6586 P-glycoprotein substrate Non-substrate 0.7855 P-glycoprotein inhibitor I Non-inhibitor 0.9463 P-glycoprotein inhibitor II Non-inhibitor 0.9897 Renal organic cation transporter Non-inhibitor 0.8877 CYP450 2C9 substrate Non-substrate 0.739 CYP450 2D6 substrate Non-substrate 0.8709 CYP450 3A4 substrate Non-substrate 0.7779 CYP450 1A2 substrate Non-inhibitor 0.6683 CYP450 2C9 inhibitor Non-inhibitor 0.6653 CYP450 2D6 inhibitor Non-inhibitor 0.8804 CYP450 2C19 inhibitor Non-inhibitor 0.822 CYP450 3A4 inhibitor Non-inhibitor 0.8345 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8352 Ames test Non AMES toxic 0.9055 Carcinogenicity Non-carcinogens 0.5283 Biodegradation Not ready biodegradable 0.6595 Rat acute toxicity 2.4796 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9771 hERG inhibition (predictor II) Non-inhibitor 0.9656
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Key enzyme for ketone body catabolism. Catalyzes the first, rate-limiting step of ketone body utilization in extrahepatic tissues, by transferring coenzyme A (CoA) from a donor thiolester species (succinyl-CoA) to an acceptor carboxylate (acetoacetate), and produces acetoacetyl-CoA. Acetoacetyl-CoA is further metabolized by acetoacetyl-CoA thiolase into two acetyl-CoA molecules which enter the citric acid cycle for energy production (PubMed:10964512). Forms a dimeric enzyme where both of the subunits are able to form enzyme-CoA thiolester intermediates, but only one subunit is competent to transfer the CoA moiety to the acceptor carboxylate (3-oxo acid) and produce a new acyl-CoA. Formation of the enzyme-CoA intermediate proceeds via an unstable anhydride species formed between the carboxylate groups of the enzyme and substrate (By similarity)
- Specific Function
- succinyl-CoA
- Gene Name
- OXCT1
- Uniprot ID
- P55809
- Uniprot Name
- Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrial
- Molecular Weight
- 56157.175 Da
References
- 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]
2. DetailsSensor histidine kinase
- Kind
- Protein
- Organism
- Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- metal ion binding
- Gene Name
- Not Available
- Uniprot ID
- Q9X180
- Uniprot Name
- Sensor histidine kinase
- Molecular Weight
- 88728.26 Da
References
- 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