2-NONANONE (CED0006462)

Record Information
Version1.0
Creation Date2016-05-19 02:19:10 UTC
Update Date2026-04-17 19:19:53 UTC
SynCED IDCED0006462
Secondary Accession Numbers
  • CHEM006904
Identification
Common Name2-NONANONE
ClassSmall Molecule
Description
2-NONANONE is an organic compound with the formula C9H18O and an average molecular weight of 142.24 g/mol. 2-NONANONE belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this substance is utilized as a fragrance, as well as a flavouring and nutrient. The compound is found in or released from 23 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, discharge lamps, electric switches, electrically stimulated smoking devices, fixed capacitors and their manufacture, and three additional sources. In the context of food, food processing and cookware, it is found in food contact materials, brew kettles, fermentation processes for beer, the preparation of vinegar, and the preparation of wine or sparkling wine, among two others. Household cleaning and consumer products containing the compound include bleaching agents, cigar cigarettes, soap detergents, perfumes within detergents and soaps, pipe accessories, and two more. Additionally, it is found in building and construction materials, specifically tents or canopies. Recorded exposure routes for 2-NONANONE include oral, inhalation, and touch. Regarding its presence in plastics, 2-NONANONE is present in polyethylene terephthalate and polystyrene, while results for high-density polyethylene remain inconclusive.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
beta-NonanoneChEBI
Heptyl methyl ketoneChEBI
Methyl heptyl ketoneChEBI
Methyl N-heptyl ketoneChEBI
N-C7H15COCH3ChEBI
NONANONE-2ChEBI
NSC 14760ChEBI
b-NonanoneGenerator
Β-nonanoneGenerator
Nonan-2-oneHMDB
2-NonanoneChEBI
Chemical FormulaC9H18O
Average Molecular Mass142.239 g/mol
Monoisotopic Mass142.136 g/mol
CAS Registry Number821-55-6
IUPAC Namenonan-2-one
Traditional Name2-nonanone
SMILESCCCCCCCC(C)=O
InChI IdentifierInChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3
InChI KeyVKCYHJWLYTUGCC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.18 g/LALOGPS
logP3.08ALOGPS
logP3.03ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.83 m³·mol⁻¹ChemAxon
Polarizability18.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0a4l-9000000000-0fe4be17f047f1cbaf58Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9000000000-d4d90ed2a739f3ba43a2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-9000000000-2a497da6778b253c580dNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9000000000-0fe4be17f047f1cbaf58Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9000000000-d4d90ed2a739f3ba43a2Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-9000000000-2a497da6778b253c580dNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0006-9000000000-18cf9f4d8e442b44587aNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-1900000000-b52f5c512f325c11c6baNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004l-9800000000-33619c294c6393ac1969Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-725f3e8a97e5c68c351eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-e13c834dc0e63fb72620Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-4900000000-de2b3a74f2f11e17dd72Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9200000000-08b8f165dbc8896c2068Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0900000000-31a4c0b614cfbc7c3156Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1900000000-1876fcaf8a524c0ed06eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-4fd075076315784e420aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-9000000000-3c0d0ece6940e9b3808aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-16ea4b859f3f879e2388Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-2c2279aa10ada5dc60b8Not AvailableView Spectrum
MSMS Spectrumsplash10-052f-9000000000-66af6754da6b5ba92948Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2600.0 Log mg/kg [1500:4600]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
lung cancerAssociated With?Not AvailableA respiratory system cancer that is located in the lung. (DO)PMC7874186
liver cancerAssociated With?Not AvailableLiver cancer, also known as hepatic cancer and primary hepatic cancer, is cancer that starts in the liver. Cancer which has spread from elsewhere to the liver, known as liver metastasis, is more common than that which starts in the liver. Symptoms of liver cancer may include a lump or pain in the right side below the rib cage, swelling of the abdomen, yellowish skin, easy bruising, weight loss and weakness.("Adult Primary Liver Cancer Treatment (PDQ®)–Patient Version". NCI. 6 July 2016. Archived from the original on 2 October 2016. Retrieved 29 September 2016) The leading cause of liver cancer is cirrhosis due to hepatitis B, hepatitis C or alcohol.(PMID: 25530442) The most common types of liver cancer are hepatocellular carcinoma (HCC), which makes up 80% of cases, and cholangiocarcinoma.(World Cancer Report 2014. World Health Organization. 2014. pp. Chapter 5.6. ISBN 978-9283204299) Globally, as of 2010, liver cancer resulted in 754,000 deaths, up from 460,000 in 1990, making it the third leading cause of cancer death after lung and stomach.(PMID: 23245604) In 2012, it represented 7% of cancer diagnoses in men, the 5th most diagnosed cancer that year.(World Cancer Report 2014. International Agency for Research on Cancer, World Health Organization. 2014. ISBN 978-92-832-0432-9)PMC7874186
colon cancerAssociated With?Not AvailableNot AvailablePMC7874186
urinary bladder cancerAssociated With?Not AvailableNot AvailablePMC7874186
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
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
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 & ConstructionPubChem
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
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
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
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
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
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000542Brew Kettles?Brew kettles are large vessels used in the brewing process for boiling ingredients such as malt, hops, and water.Food, food processing & cookwarePubChem
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
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 & cookwarePubChem
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 & cookwarePubChem
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 & 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
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 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
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 productsPubChem
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 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
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
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 & 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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.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
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 & furnishingsPubChem
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 & furnishingsPubChem
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 & 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
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospacePubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
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
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionPubChem
CEDs000694Cheese Making?Cheese making involves the fermentation of milk, utilizing bacteria and enzymes to coagulate proteins and develop flavor.Food, food processing & cookwarePubChem
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
CEDs000703Blackboards?Blackboards, traditionally made from slate or coated wood, can also be produced using synthetic materials that may contain various chemicals.Paper, pulp & fiber productsPubChem
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 productsPubChem
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsPubChem
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.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
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
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
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.564
Applicability Domain
0.619
Statistical Significance
3.70e-04
Supporting Reference Compounds
197
E-value
2.88042
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.564
Applicability Domain
0.619
Statistical Significance
4.70e-04
Supporting Reference Compounds
127
E-value
3.65891
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.533
Applicability Domain
0.619
Statistical Significance
2.50e-04
Supporting Reference Compounds
21
E-value
1.94623
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.527
Applicability Domain
0.619
Statistical Significance
5.60e-04
Supporting Reference Compounds
89
E-value
4.35956
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.5
Applicability Domain
0.5
Statistical Significance
4.00e-05
Supporting Reference Compounds
1
E-value
0.311397
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.49
Applicability Domain
0.619
Statistical Significance
9.40e-04
Supporting Reference Compounds
192
E-value
7.31783
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.483
Applicability Domain
0.619
Statistical Significance
1.40e-04
Supporting Reference Compounds
15
E-value
1.08989
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.469
Applicability Domain
0.619
Statistical Significance
6.00e-04
Supporting Reference Compounds
149
E-value
4.67095
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.444
Applicability Domain
0.52
Statistical Significance
6.00e-05
Supporting Reference Compounds
40
E-value
0.467095
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.442
Applicability Domain
0.52
Statistical Significance
0.0014
Supporting Reference Compounds
106
E-value
11.0546
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.432
Applicability Domain
0.52
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.414
Applicability Domain
0.52
Statistical Significance
6.10e-04
Supporting Reference Compounds
55
E-value
4.7488
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.409
Applicability Domain
0.52
Statistical Significance
8.00e-05
Supporting Reference Compounds
20
E-value
0.622794
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.406
Applicability Domain
0.481
Statistical Significance
0.0021
Supporting Reference Compounds
83
E-value
16.6597
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.405
Applicability Domain
0.52
Statistical Significance
0.0017
Supporting Reference Compounds
102
E-value
13.0787
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.403
Applicability Domain
0.619
Statistical Significance
0.0012
Supporting Reference Compounds
56
E-value
9.34191
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
0.619
Statistical Significance
2.70e-04
Supporting Reference Compounds
19
E-value
2.10193
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.391
Applicability Domain
0.52
Statistical Significance
5.00e-05
Supporting Reference Compounds
4
E-value
0.389246
Click to view 3D structureCarnitine palmitoyltransferase 1AQ9MYX2Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.382
Applicability Domain
0.4
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.424
Statistical Significance
4.10e-04
Supporting Reference Compounds
49
E-value
3.19182
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.464
Statistical Significance
0.0041
Supporting Reference Compounds
200
E-value
31.996
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
0.37
Applicability Domain
0.464
Statistical Significance
0.0023
Supporting Reference Compounds
104
E-value
17.8275
Click to view 3D structurePhospholipase A2, membrane associatedP31482Mus musculusPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.424
Statistical Significance
3.00e-04
Supporting Reference Compounds
11
E-value
2.33548
Click to view 3D structurePhospholipase A2 group VP39877HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.424
Statistical Significance
3.00e-04
Supporting Reference Compounds
19
E-value
2.33548
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.619
Statistical Significance
1.40e-04
Supporting Reference Compounds
9
E-value
1.08989
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031266
FooDB IDFDB003308
Phenol Explorer IDNot Available
KNApSAcK IDC00029463
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNonanone
Chemspider ID12632
ChEBI ID77927
PubChem Compound ID13187
Kegg Compound IDNot Available
YMDB IDYMDB01383
ECMDB IDECMDB21564
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available