Diisopropylbenzene (CED0017124)

Record Information
Version1.0
Creation Date2016-05-19 03:35:23 UTC
Update Date2026-08-18 19:29:20 UTC
SynCED IDCED0017124
Secondary Accession Numbers
  • CHEM011248
Identification
Common NameDiisopropylbenzene
ClassSmall Molecule
Description
Diisopropylbenzene is an organic compound with the chemical formula C12H18 and an average molecular weight of 162.28 g/mol. Diisopropylbenzene belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 40 recorded sources across several sectors. Within electrical and electronic equipment, it is found in antennas, auxiliary devices, coils, communication cables or conductors, adjustable resistors, and 11 additional items. It is present in drinking water and water supply sources, including tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, the compound is found in freshwater, seawater, groundwater, and surface water. It is also detected in wastewater, sanitation, and biosolids, specifically in industrial wastewater, mine wastewater, wastewater treatment effluent, and unspecified wastewater. Further sources include household cleaning and consumer products such as soap detergents, bleaching agents, and perfumes within detergents and soaps. It is also found in appliances, HVAC, and refrigerants, including water heaters and water coolers, as well as five other sectors. Recorded exposure routes for diisopropylbenzene include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
DiisopropylbenzeneMeSH
Chemical FormulaC12H18
Average Molecular Mass162.276 g/mol
Monoisotopic Mass162.141 g/mol
CAS Registry Number25321-09-9
IUPAC Name1,2-bis(propan-2-yl)benzene
Traditional Name1,2-diisopropylbenzene
SMILESCC(C)C1=CC=CC=C1C(C)C
InChI IdentifierInChI=1S/C12H18/c1-9(2)11-7-5-6-8-12(11)10(3)4/h5-10H,1-4H3
InChI KeyOKIRBHVFJGXOIS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0024 g/LALOGPS
logP4.93ALOGPS
logP4.46ChemAxon
logS-4.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.44 m³·mol⁻¹ChemAxon
Polarizability20.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-02c2a725d97c354edd90Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-33c66be9a9b0ce0e3788Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-07vv-8900000000-6034f3b3f722ce1357b5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-ac824f0a1f34873a28faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-a44547bc4620e555e245Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-bf5d711dce6bc12d70f8Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2904.0 Log mg/kg [1600:5200]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
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.Wastewater, sanitation & biosolidsNot Available
CEDs000504Adjustable Resistors?Adjustable resistors, commonly used in various electronic devices, can contribute to synthetic chemical contamination through the materials and substances used in their manufacturing and disposal.Electrical & Electronic EquipmentNot 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
CEDs000507Auxiliary Devices?Auxiliary devices, such as capacitors, transformers, and circuit breakers, are integral components in various electronic systems.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
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.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
CEDs000525Line Transmission Systems?Line Transmission Systems, commonly used for the distribution of electrical energy, can be a source of synthetic chemical contamination through the insulation materials and coatings utilized in their construction.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
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.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
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
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.Food, food processing & cookwareNot Available
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 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
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
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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000589Life Buoys?Life buoys, commonly used in marine environments for safety and rescue operations, can be a source of synthetic chemical contamination due to the materials used in their production.Marine, shipping & aquacultureNot 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
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 & 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
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
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
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
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 & furnishingsNot 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
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.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
CEDs000653Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.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
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
CEDs000664Fire Fighting Gels?Fire fighting gels are synthetic chemical formulations designed to enhance fire suppression effectiveness by creating a protective barrier against heat and flames.Fire suppression systems & agentsNot 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
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
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
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 & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
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 & 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
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
CEDs000716Erasers?Erasers, commonly used in writing and drawing applications, are often made from synthetic rubber or thermoplastic materials, which can contain various additives such as plasticizers, fillers, and colorants.Paper, pulp & fiber productsNot Available
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsNot 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
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.579
Statistical Significance
0.0205
Supporting Reference Compounds
686
E-value
159.902
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.579
Statistical Significance
0.0158
Supporting Reference Compounds
451
E-value
122.768
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.579
Statistical Significance
0.035
Supporting Reference Compounds
823
E-value
272.784
Polyunsaturated fatty acid lipoxygenase ALOX15 structureClick to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.579
Statistical Significance
9.40e-04
Supporting Reference Compounds
47
E-value
7.31783
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.579
Statistical Significance
0.0076
Supporting Reference Compounds
136
E-value
59.0097
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.333
Statistical Significance
0.0176
Supporting Reference Compounds
203
E-value
137.092
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.333
Statistical Significance
0.0395
Supporting Reference Compounds
297
E-value
307.427
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.31
Statistical Significance
0.1514
Supporting Reference Compounds
955
E-value
1178.79
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.579
Statistical Significance
0.0199
Supporting Reference Compounds
104
E-value
154.92
Click to view 3D structureCytochrome P450 2A5P20852Mus musculusPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.333
Statistical Significance
5.40e-04
Supporting Reference Compounds
11
E-value
4.20386
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.333
Statistical Significance
0.01
Supporting Reference Compounds
63
E-value
78.1606
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.333
Statistical Significance
0.1214
Supporting Reference Compounds
593
E-value
945.479
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.333
Statistical Significance
0.1318
Supporting Reference Compounds
506
E-value
1025.9
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.3
Statistical Significance
0.1296
Supporting Reference Compounds
472
E-value
1008.77
Cytochrome P450 2A6 structureClick to view 3D structureCytochrome P450 2A6P11509HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.333
Statistical Significance
0.0055
Supporting Reference Compounds
68
E-value
42.5835
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.267 Low confidence
Statistical Significance
0.1368
Supporting Reference Compounds
487
E-value
1064.74
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q923Y8Mus musculusPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.333
Statistical Significance
0.0031
Supporting Reference Compounds
18
E-value
24.0554
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.265 Low confidence
Statistical Significance
0.112
Supporting Reference Compounds
340
E-value
872.067
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.3
Statistical Significance
0.1209
Supporting Reference Compounds
332
E-value
941.275
Click to view 3D structureTrace amine-associated receptor 1Q8HZ64Macaca mulattaPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.333
Statistical Significance
0.0013
Supporting Reference Compounds
8
E-value
9.88685
Sterol O-acyltransferase 1 structureClick to view 3D structureSterol O-acyltransferase 1P35610HumansPredicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.324
Statistical Significance
0.0083
Supporting Reference Compounds
36
E-value
64.8484
Click to view 3D structureTrace amine-associated receptor 1Q923Y9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.333
Statistical Significance
0.0064
Supporting Reference Compounds
18
E-value
49.7457
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.246
Applicability Domain
0.261 Low confidence
Statistical Significance
0.2209
Supporting Reference Compounds
507
E-value
1719.69
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.281 Low confidence
Statistical Significance
0.6002
Supporting Reference Compounds
1498
E-value
4672.35
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.308
Statistical Significance
0.2535
Supporting Reference Compounds
562
E-value
1973.56
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID11345
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available