1,2-ETHANEDITHIOL (CED0007342)

Record Information
Version1.0
Creation Date2016-05-19 02:03:26 UTC
Update Date2026-08-22 09:57:43 UTC
SynCED IDCED0007342
Secondary Accession Numbers
  • CHEM005536
Identification
Common Name1,2-ETHANEDITHIOL
ClassSmall Molecule
Description
1,2-ETHANEDITHIOL is an organosulfur compound with the chemical formula C2H6S2 and an average molecular weight of 94.20 g/mol. 1,2-ETHANEDITHIOL belongs to the alkylthiols, a subclass of thiols within the organic compounds. In industrial contexts, the compound serves as a nutrient and a flavouring agent. It is associated with 20 recorded sources across several categories. Within the realm of electrical and electronic equipment, it is found in antennas, auxiliary devices, discharge lamps, electric hearing aids, and conductors or conductive bodies characterised by the conductive materials. In household cleaning and consumer products, it is present in soap detergents, bleaching agents, cigar cigarettes, and perfumes within detergents and soaps. Additionally, the compound is found in food, food processing, and cookware, specifically in the preparation of vinegar, food preservation, and fermentation processes for beer.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-Mercaptoethanol disulfideMeSH
BisEDTMeSH
Bismuth ethanedithiolMeSH
EthandithiolMeSH
EthanedithiolMeSH
1,2-DimercaptoethaneHMDB
1,2-Dithiol ethaneHMDB
1,2-EthanethiolHMDB
alpha-Ethylene dimercaptanHMDB
dithio-Ethylene glycolHMDB
Dithioethylene glycolHMDB
Ethylene dimercaptanHMDB
Ethylene dithioglycolHMDB
Ethylene mercaptanHMDB
EthylenedimercaptanHMDB
EthylenedithiolHMDB
FEMA 3484HMDB
1,2-EthanedithiolMeSH
Chemical FormulaC2H6S2
Average Molecular Mass94.199 g/mol
Monoisotopic Mass93.991 g/mol
CAS Registry Number540-63-6
IUPAC Nameethane-1,2-dithiol
Traditional Name1,2-ethanedithiol
SMILESSCCS
InChI IdentifierInChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2
InChI KeyVYMPLPIFKRHAAC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.19 g/LALOGPS
logP0.84ALOGPS
logP0.98ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)9.81ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03dm-9000000000-18bda6a93d731e127ed1Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-18a5d53f9d36c5313c72Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-5683ee6b1828efe6b3aeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-9000000000-310aeddd8b40b061fd53Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-47a5b5c455d0a9598afcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-e08a12406b9115cdad0eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000x-9000000000-c9c81a09a5a71d8bf377Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-642eedb5c952fb3a6a6aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-2c9f9674551d8a811c8eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-01d79fe4fb934eefcce6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-8220f6670e20d4bfbf5aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-ff9c437be9955d96c16eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-010b19c0a4bc13e42e2bNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
261.0 Log mg/kg [150:460]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000514Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.Electrical & Electronic EquipmentPubChem
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000578Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.Industrial manufacturing & chemical processingPubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000583Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.Building & ConstructionPubChem
CEDs000691Non Oxide Glass?Non-oxide glass refers to a category of glasses primarily composed of materials other than silicon dioxide, such as boron oxide or phosphorous oxide.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000711Coloured Pencils?Coloured pencils are commonly used tools for artistic expression and education, composed primarily of a wood casing and a core made from a mixture of pigments, binders, and waxes.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs02255WaterAquatic systems & sedimentsPMC3690821
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
6.10e-04
Supporting Reference Compounds
1
E-value
4.7488
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.144
Applicability Domain
0.167 Low confidence
Statistical Significance
0.5145
Supporting Reference Compounds
40
E-value
4005.19
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)
Prediction Confidence Score
0.126
Applicability Domain
0.167 Low confidence
Statistical Significance
0.8086
Supporting Reference Compounds
42
E-value
6294.81
Metallo-beta-lactamase type 2 structureClick to view 3D structureMetallo-beta-lactamase type 2C7C422Klebsiella pneumoniaePredicted (SEA)
Prediction Confidence Score
0.113
Applicability Domain
0.2 Low confidence
Statistical Significance
0.8978
Supporting Reference Compounds
26
E-value
6989.46
Click to view 3D structureAminopeptidase BO09175Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.101
Applicability Domain
0.167 Low confidence
Statistical Significance
0.5826
Supporting Reference Compounds
8
E-value
4535.42
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.098
Applicability Domain
0.114 Low confidence
Statistical Significance
0.9997
Supporting Reference Compounds
497
E-value
7782.43
Peptidylglycine alpha-amidating monooxygenase structureClick to view 3D structurePeptidylglycine alpha-amidating monooxygenaseP14925Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.098
Applicability Domain
0.098 Low confidence
Statistical Significance
0.6327
Supporting Reference Compounds
1
E-value
4925.75
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.095
Applicability Domain
0.129 Low confidence
Statistical Significance
0.9995
Supporting Reference Compounds
176
E-value
7780.72
Carboxypeptidase M structureClick to view 3D structureCarboxypeptidase MP14384HumansPredicted (SEA)
Prediction Confidence Score
0.094
Applicability Domain
0.094 Low confidence
Statistical Significance
0.0407
Supporting Reference Compounds
1
E-value
316.535
Click to view 3D structurePolyamine deacetylase HDAC10Q969S8HumansPredicted (SEA)
Prediction Confidence Score
0.093
Applicability Domain
0.114 Low confidence
Statistical Significance
0.9993
Supporting Reference Compounds
130
E-value
7779.55
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.092
Applicability Domain
0.098 Low confidence
Statistical Significance
0.9998
Supporting Reference Compounds
553
E-value
7783.6
Neprilysin structureClick to view 3D structureNeprilysinP08473HumansPredicted (SEA)
Prediction Confidence Score
0.09
Applicability Domain
0.094 Low confidence
Statistical Significance
0.9975
Supporting Reference Compounds
51
E-value
7765.85
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.089
Applicability Domain
0.114 Low confidence
Statistical Significance
0.9995
Supporting Reference Compounds
149
E-value
7780.95
Collagenase 3 structureClick to view 3D structureCollagenase 3P45452HumansPredicted (SEA)
Prediction Confidence Score
0.087
Applicability Domain
0.129 Low confidence
Statistical Significance
0.9998
Supporting Reference Compounds
269
E-value
7783.68
Click to view 3D structureAngiotensin-converting enzymeP12822Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.085
Applicability Domain
0.091 Low confidence
Statistical Significance
0.9873
Supporting Reference Compounds
26
E-value
7686.21
Metallo-beta-lactamase L1 type 3 structureClick to view 3D structureMetallo-beta-lactamase L1 type 3P52700Pseudomonas maltophiliaPredicted (SEA)
Prediction Confidence Score
0.084
Applicability Domain
0.12 Low confidence
Statistical Significance
0.7525
Supporting Reference Compounds
6
E-value
5858.39
Click to view 3D structureNeprilysinP07861Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.084
Applicability Domain
0.094 Low confidence
Statistical Significance
0.9915
Supporting Reference Compounds
38
E-value
7718.75
Carboxypeptidase B2 structureClick to view 3D structureCarboxypeptidase B2Q96IY4HumansPredicted (SEA)
Prediction Confidence Score
0.082
Applicability Domain
0.129 Low confidence
Statistical Significance
0.9858
Supporting Reference Compounds
16
E-value
7674.45
Angiotensin-converting enzyme structureClick to view 3D structureAngiotensin-converting enzymeP12821HumansPredicted (SEA)
Prediction Confidence Score
0.082
Applicability Domain
0.091 Low confidence
Statistical Significance
0.9985
Supporting Reference Compounds
46
E-value
7773.48
Metallo-beta-lactamase VIM-2 structureClick to view 3D structureMetallo-beta-lactamase VIM-2D1MEN9Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.081
Applicability Domain
0.081 Low confidence
Statistical Significance
0.3838
Supporting Reference Compounds
1
E-value
2987.85
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.081
Applicability Domain
0.093 Low confidence
Statistical Significance
0.9999
Supporting Reference Compounds
317
E-value
7783.99
Histone deacetylase 3 structureClick to view 3D structureHistone deacetylase 3O15379HumansPredicted (SEA)
Prediction Confidence Score
0.081
Applicability Domain
0.093 Low confidence
Statistical Significance
0.9998
Supporting Reference Compounds
257
E-value
7783.37
Gasdermin-D structureClick to view 3D structureGasdermin-DP57764HumansPredicted (SEA)
Prediction Confidence Score
0.081
Applicability Domain
0.111 Low confidence
Statistical Significance
0.0281
Supporting Reference Compounds
2
E-value
218.834
Gasdermin-D structureClick to view 3D structureGasdermin-DQ9D8T2Mus musculusPredicted (SEA)
Prediction Confidence Score
0.081
Applicability Domain
0.111 Low confidence
Statistical Significance
0.0281
Supporting Reference Compounds
2
E-value
218.834
Click to view 3D structureAngiotensin-converting enzymeP47820Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.08
Applicability Domain
0.091 Low confidence
Statistical Significance
0.9918
Supporting Reference Compounds
24
E-value
7721.32
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031707
FooDB IDFDB008370
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link1,2-Ethanedithiol
Chemspider ID13865015
ChEBI IDNot Available
PubChem Compound ID10902
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available