GAMMA-HEXALACTONE (CED0015403)

Record Information
Version1.0
Creation Date2016-05-19 02:08:22 UTC
Update Date2026-08-23 04:20:27 UTC
SynCED IDCED0015403
Secondary Accession Numbers
  • CHEM005952
Identification
Common NameGAMMA-HEXALACTONE
ClassSmall Molecule
Description
GAMMA-HEXALACTONE is an organic compound with the formula C6H10O2 and an average molecular weight of 114.14 g/mol. GAMMA-HEXALACTONE belongs to the gamma butyrolactones, a subclass of lactones within the organic compounds. In industrial applications, this organoheterocyclic compound is utilized as a fragrance, a deodorizer, and as a nutrient and flavouring agent. The compound is found in or released from 27 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, coils, electric switches, electrically stimulated smoking devices, emergency protective devices, and four additional sources. In household cleaning and consumer products, it is found in perfumes within detergents and soaps, cigar cigarettes, pipe accessories, non electric simulated smoking devices, other smoking requisites, and four more sources. Its presence in food, food processing, and cookware includes processing meats, food contact materials, fermentation processes for beer, the preparation of wort, and the preparation of wine or sparkling wine, among one other source. Additionally, it is found in building and construction materials such as tents or canopies and ceilings, as well as in indoor air via air, dust, and atmospheric transport. Recorded exposure routes for GAMMA-HEXALACTONE include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
4-Ethyl-4-butanolideChEBI
4-HexanolideChEBI
4-Hydroxyhexanoic acid lactoneChEBI
5-Ethyltetrahydro-2-furanoneChEBI
6-CaprolactoneChEBI
Dihydro-5-ethyl-2(3H)-furanoneChEBI
gamma-Ethyl-N-butyrolactoneChEBI
gamma-EthylbutyrolactoneChEBI
gamma-HexanolactoneChEBI
4-Hydroxyhexanoate lactoneGenerator
g-Ethyl-N-butyrolactoneGenerator
Γ-ethyl-N-butyrolactoneGenerator
g-EthylbutyrolactoneGenerator
Γ-ethylbutyrolactoneGenerator
g-HexanolactoneGenerator
Γ-hexanolactoneGenerator
g-CaprolactoneGenerator
Γ-caprolactoneGenerator
4-Ethylbutanolide (gamma-hexalactone)HMDB
4-Hydroxy-hexanoateHMDB
4-Hydroxy-hexanoic acidHMDB
4-Hydroxy-hexanoic acid gamma-lactoneHMDB
4-Hydroxy-hexanoic acid lactoneHMDB
4-HydroxyhexanoateHMDB
4-Hydroxyhexanoic acidHMDB
5-Ethyldihydro-2(3H)-furanoneHMDB
5-Ethyldihydrofuran-2(3H)-oneHMDB
gamma-Ethyl-gamma-butyrolactoneHMDB
gamma-HexalactoneHMDB
Hexa-4-olideHMDB
Hexanolide-1,4HMDB
TonkalideHMDB
ToukalideHMDB
Chemical FormulaC6H10O2
Average Molecular Mass114.142 g/mol
Monoisotopic Mass114.068 g/mol
CAS Registry Number695-06-7
IUPAC Name5-ethyloxolan-2-one
Traditional Namegamma-hexalactone
SMILESCCC1CCC(=O)O1
InChI IdentifierInChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
InChI KeyJBFHTYHTHYHCDJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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 Solubility22.4 g/LALOGPS
logP0.77ALOGPS
logP1.09ChemAxon
logS-0.71ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity29.25 m³·mol⁻¹ChemAxon
Polarizability12.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0570-9000000000-33d7bffec7b90b244b58Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0570-9000000000-44158ddc3fb5887db72fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-002r-9000000000-043fff98e80d69a0aef2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0570-9000000000-33d7bffec7b90b244b58Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0570-9000000000-44158ddc3fb5887db72fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-002r-9000000000-043fff98e80d69a0aef2Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-054o-9000000000-cab1026e3eff252b355aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-9400000000-8fc4e90e7c0513f35b2bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052f-9000000000-264ec24375d9874e27c6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-775242b739802c329ceeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0570-9000000000-33d7bffec7b90b244b58Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0570-9000000000-106225f6b2045cabc0f2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002r-9000000000-c2681c456564a462e5bcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9000000000-262d2422966b80201c0dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-23a8252127edf957f937Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00kf-9000000000-f6b5e0030b789716f778Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-5900000000-6a7b9f7c95a7bbd6d545Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9300000000-c2191b168940bbcbfcffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pbc-9000000000-2ca0f454e2ac7dd3126fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3900000000-493fdb9ba4ad5c9105fcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-9600000000-6600fa8b57b7c1f87013Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-414e486262314b7d9f34Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03k9-9500000000-d90d57e21b78e509a53dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fr-9400000000-d4634fc480832e319c94Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-ef10ab91c5fd551591e2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9200000000-ed4da47d3cda0847caf6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-f3b9cd693e882a088770Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-fb0fd013f40b60315617Not AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5541.0 Log mg/kg [3100:9900]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 EffectRelationshipDirectionReference
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 managementNot Available
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot Available
CEDs000495Ceilings?Ceilings in built environments can be a source of synthetic chemical contamination due to the materials used in their construction and finishes.Building & ConstructionNot Available
CEDs000503Tents Or Canopies?Tents and canopies used in various applications can be a source of synthetic chemical contamination primarily due to the materials from which they are made.Building & ConstructionNot Available
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 EquipmentNot Available
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.Electrical & Electronic EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
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 EquipmentNot Available
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentNot Available
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
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 & cookwareNot Available
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwareNot Available
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwareNot Available
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwareNot Available
CEDs000553Treatment Of Hops?Hops, a key ingredient in brewing and food flavoring, can be a source of synthetic chemical contamination due to various agricultural practices.Food, food processing & cookwareNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsNot Available
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsNot Available
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 productsNot Available
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsNot Available
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 productsNot Available
CEDs000567Tobacco Product Cases?Tobacco product cases can serve as a source of synthetic chemical contamination due to the presence of various additives and chemicals used in tobacco processing and product manufacturing.Household cleaning & consumer productsNot Available
CEDs000568Tobacco Product Moisture Control?Tobacco product moisture control involves the use of synthetic chemicals to manage the humidity levels in tobacco products, aiming to preserve flavor and extend shelf life.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
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 processingNot Available
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 processingNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
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 & furnishingsNot Available
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 & furnishingsNot Available
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 & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsNot Available
CEDs000659Transfer Printing?Transfer printing is a process used to apply designs and patterns onto various substrates, commonly utilizing synthetic dyes and inks that can contain hazardous chemicals.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
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 & AerospaceNot Available
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospaceNot Available
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 managementNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.Building & ConstructionNot Available
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 & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
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 processingNot Available
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingNot Available
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 & ConstructionNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
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 productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
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 structureSynaptic vesicle glycoprotein 2AQ02563Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.238 Low confidence
Statistical Significance
2.00e-04
Supporting Reference Compounds
1
E-value
1.55698
Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform structureClick to view 3D structureSerine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoformQ76MZ3Mus musculusPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.235 Low confidence
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structurePotassium channel subfamily K member 2Q920B6Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.22
Applicability Domain
0.22 Low confidence
Statistical Significance
0.0028
Supporting Reference Compounds
1
E-value
21.8756
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.236 Low confidence
Statistical Significance
0.4328
Supporting Reference Compounds
528
E-value
3369.08
Transcriptional activator protein LasR structureClick to view 3D structureTranscriptional activator protein LasRP25084Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0076
Supporting Reference Compounds
12
E-value
59.0097
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.236 Low confidence
Statistical Significance
0.7473
Supporting Reference Compounds
861
E-value
5817.67
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.236 Low confidence
Statistical Significance
0.7873
Supporting Reference Compounds
1103
E-value
6128.91
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.236 Low confidence
Statistical Significance
0.6416
Supporting Reference Compounds
524
E-value
4994.49
Click to view 3D structureAcetyl-CoA carboxylaseQ3V4E6Zea maysPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0072
Supporting Reference Compounds
1
E-value
56.1293
Click to view 3D structureSerine-threonine protein phosphatase 2A regulatory subunitQ8AWE3Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.235 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
12
E-value
12.8451
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 structureClick to view 3D structureNADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11Q8HXG6Bos taurusPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.196 Low confidence
Statistical Significance
0.0033
Supporting Reference Compounds
1
E-value
25.6124
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.229 Low confidence
Statistical Significance
0.8431
Supporting Reference Compounds
953
E-value
6563.39
Transcriptional activator protein TraR structureClick to view 3D structureTranscriptional activator protein TraRP33905Agrobacterium tumefaciensPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0143
Supporting Reference Compounds
8
E-value
111.013
Click to view 3D structureTranscriptional activator protein LuxRP12746Aliivibrio fischeriPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0244
Supporting Reference Compounds
9
E-value
189.719
HTH-type quorum-sensing regulator RhlR structureClick to view 3D structureHTH-type quorum-sensing regulator RhlRP54292Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)Predicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.191 Low confidence
Statistical Significance
0.0069
Supporting Reference Compounds
1
E-value
54.0274
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.204 Low confidence
Statistical Significance
0.7549
Supporting Reference Compounds
541
E-value
5876.92
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.239 Low confidence
Statistical Significance
0.7885
Supporting Reference Compounds
385
E-value
6138.18
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.239 Low confidence
Statistical Significance
0.7793
Supporting Reference Compounds
373
E-value
6066.79
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.239 Low confidence
Statistical Significance
0.7015
Supporting Reference Compounds
297
E-value
5461.12
PhzR structureClick to view 3D structurePhzRQ9RMS5Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.208 Low confidence
Statistical Significance
0.0102
Supporting Reference Compounds
5
E-value
79.0948
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.239 Low confidence
Statistical Significance
0.4112
Supporting Reference Compounds
109
E-value
3201.32
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.239 Low confidence
Statistical Significance
0.303
Supporting Reference Compounds
98
E-value
2358.75
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.239 Low confidence
Statistical Significance
0.7071
Supporting Reference Compounds
266
E-value
5504.64
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.239 Low confidence
Statistical Significance
0.7527
Supporting Reference Compounds
310
E-value
5859.63
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.236 Low confidence
Statistical Significance
0.6506
Supporting Reference Compounds
209
E-value
5065.26
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0003843
FooDB IDFDB017640
Phenol Explorer IDNot Available
KNApSAcK IDC00053196
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID12232
ChEBI ID85235
PubChem Compound ID12756
Kegg Compound IDNot Available
YMDB IDYMDB01618
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available