BETAINE (CED0001479)

Record Information
Version1.0
Creation Date2016-05-19 01:55:32 UTC
Update Date2026-05-14 18:23:39 UTC
SynCED IDCED0001479
Secondary Accession Numbers
  • CHEM004845
Identification
Common NameBETAINE
ClassSmall Molecule
Description
BETAINE (C5H11NO2) is an organic compound with an average molecular weight of 117.15 g/mol. BETAINE belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It serves as a substrate of Betaine--homocysteine S-methyltransferase 1 (BHMT). In industrial applications, the compound is used as a surfactant (PMC10084707 ), flavouring and nutrient (PMC10084707 ), viscosity modifier (PMC10084707 ), humectant (PMC10084707 ), anti-static agent (PMC10084707 ), dispersing agent (PMC10084707 ), softener and conditioner (PMC10084707 ), wetting agent (non-aqueous) (PMC10084707 ), and as processing aids not otherwise specified (PMC10084707 ). It has been found in or released from 35 recorded sources across several sectors. These include healthcare, pharmaceuticals & veterinary products (alimentary tract and metabolism products, digestives, incl. enzymes); household cleaning & consumer products (soap detergents, bleaching agents, pipe accessories, cigar cigarettes, and perfumes within detergents and soaps); food, food processing & cookware (food contact materials, food preservation, molasses and treatment of molasses, fermentation processes for beer, and preparation of vinegar); electrical & electronic equipment (conductors or conductive bodies characterised by the conductive materials, antennas, amplifiers, electric switches, and electrically stimulated smoking devices); drinking water & water supply (drinking water); and air, dust & atmospheric transport (indoor air). Recorded exposure routes include oral, inhalation, cutaneous, topical, and touch. Regarding health effects, betaine is associated with necrosis (PMC10531698 ) and has a therapeutic effect on blood pressure (PMC7323736 ). It is further associated with a decrease in liver cancer (PMC7323736 ), lung cancer (PMC7323736 ), ovarian cancer (PMC7323736 ), prostate cancer (PMC7323736 ), and colorectal cancer (PMC7323736 ), as well as an inverse association with breast cancer (PMC7323736 ).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(Trimethylammoniumyl)acetateChEBI
1-Carboxy-N,N,N-trimethylmethanaminium inner saltChEBI
2-N,N,N-Trimethylammonio acetateChEBI
AbromineChEBI
AcidolChEBI
BetChEBI
N,N,N-TrimethylammonioacetateChEBI
N,N,N-TrimethylglycineChEBI
TrimethylaminoacetateChEBI
TrimethylammonioacetateChEBI
TrimethylglycineChEBI
TrimethylglycocollChEBI
Glycine betaineKegg
CystadaneKegg
(Trimethylammoniumyl)acetic acidGenerator
2-N,N,N-Trimethylammonio acetic acidGenerator
N,N,N-Trimethylammonioacetic acidGenerator
Trimethylaminoacetic acidGenerator
Trimethylammonioacetic acidGenerator
(Carboxymethyl)trimethylammonium hydroxide inner saltHMDB
(Trimethylammonio)acetateHMDB
1-Carboxy-N,N,N-trimethyl-methanaminiumHMDB
1-Carboxy-N,N,N-trimethyl-methanaminium hydroxideHMDB
a-EarleineHMDB
alpha-EarleineHMDB
AminocoatHMDB
BetafinHMDB
Betafin BCRHMDB
Betafin BPHMDB
Ektasolve eeHMDB
FinnStimHMDB
Glycocoll betaineHMDB
GlycylbetaineHMDB
GreenstimHMDB
Loramine amb 13HMDB
Loramine amb-13HMDB
LycineHMDB
OxyneurineHMDB
Rubrine CHMDB
Trimethylbetaine glycineHMDB
Acidin pepsinHMDB
Beaufour brand OF betaine citrateHMDB
Byk brand OF betaine phosphateHMDB
Fournier brand OF betaine ascorbate and hydrateHMDB
Hydrochloride, betaineHMDB
Logeais brand OF betaine cyclobutyrateHMDB
NovobetaineHMDB
Betaine hydrochlorideHMDB
Betaine orphan brandHMDB
Boizot brand OF betaine aspartateHMDB
C.B.B.HMDB
Citrate de bétaïne upsaHMDB
Scorbo-bétaïneHMDB
Stea-16HMDB
Stea16HMDB
Acidin-pepsinHMDB
Citrate de bétaïne beaufourHMDB
Orphan brand OF betaineHMDB
Scorbo bétaïneHMDB
AcidinPepsinHMDB
Betaine, glycineHMDB
HepastylHMDB
ScorbobétaïneHMDB
UPSA brand OF betaine citrateHMDB
Stea 16HMDB
BetaineChEBI
Chemical FormulaC5H11NO2
Average Molecular Mass117.146 g/mol
Monoisotopic Mass117.079 g/mol
CAS Registry Number107-43-7
IUPAC Name2-(trimethylazaniumyl)acetate
Traditional Name(trimethylammonio)acetate
SMILESC[N+](C)(C)CC([O-])=O
InChI IdentifierInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChI KeyKWIUHFFTVRNATP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Organic oxide
  • 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 Roles
Chemical RolesNot Available
Organoleptic Effects
  • yellow colour ?
  • purple colour ?
  • dark brown colour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.86 g/LALOGPS
logP-2.7ALOGPS
logP-4.5ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity52.82 m³·mol⁻¹ChemAxon
Polarizability12.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05fu-9200000000-96ab6e2136fe7e03b63aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-feacc600820771d2a77bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-e5bbda9fb66994576062Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-c382759eab7d0a87ac27Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-a7beb42e6944181ae5d9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-1900000000-77fbc4a2b76030d53644Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9100000000-2941e4997f202293bf71Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-9b9e3cecb77ed4b40b7cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-27bbb5f9642306216a0bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-1900000000-82a41cbb0f697910b577Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0aor-9500000000-9a0f1853188052d798c6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-066r-5900000000-a6291f86046f32ad3c81Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9200000000-709208d6782f1b588501Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-a7beb42e6944181ae5d9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-1900000000-77fbc4a2b76030d53644Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9100000000-2941e4997f202293bf71Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-a2560fc2add75f79eadbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-27bbb5f9642306216a0bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-b45353825d98488d752aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0aor-9500000000-3fdd9d17a169db5c58ddNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-1900000000-82a41cbb0f697910b577Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0aor-9500000000-9a0f1853188052d798c6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0900000000-fe34051d8d2d4fed6de5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-493791dfdd428fc3bd6bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-3900000000-b2afc99d27edd18d7f29Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0lk9-9500000000-5c3747866d41ab8df618Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-5cf478650fcc3a71b790Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-86832153dde465116f78Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066r-9600000000-2e90f09f2c87dfc45640Not AvailableView Spectrum
MSMS Spectrumsplash10-0a4l-9000000000-f32989f795eeceb8b692Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2391.0 Log mg/kg [1300:4300]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?decreaseA respiratory system cancer that is located in the lung. (DO)PMC7323736
blood pressureHas Therapeutic Effect OnNot AvailableNot AvailablePMC7323736
breast cancerAssociated With?inverseA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC7323736 , PMC7323736
breast cancerAssociated With?decreaseA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC7323736
breast cancerAssociated With?Not AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC7323736
type 2 diabetes mellitusAssociated With?Not AvailableNot AvailablePMC8366481
colorectal cancerAssociated With?decreaseA large intestine cancer that is located in the colon and/or located in the rectum. (DO)PMC7323736
diabetes mellitusAssociated With?Not AvailableA glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)PMC8630734
ischemic strokeHas Therapeutic Effect OnNot AvailableNot AvailablePMC13448783
Prostate cancerAssociated With?decreaseA male reproductive organ cancer that is located in the prostate. (DO)PMC7323736
liver cancerAssociated With?decreaseLiver 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)PMC7323736
necrosisAssociated With?Not AvailableA disorder characterized as a form of cell injury which results in the premature death of cells in living tissue by autolysis.PMC10531698
obesityHas Therapeutic Effect OnNot AvailableA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC6368257
ovarian cancerAssociated With?decreaseA female reproductive organ cancer that is located in the ovary. (DO)PMC7323736
hepatic steatosisHas Therapeutic Effect OnNot AvailableNot AvailablePMC3582193
colorectal adenomaAssociated With?decreaseNot AvailablePMC7323736
primary hyperaldosteronismElevated in Blood InincreasePrimary hyperaldosteronism is also known as primary aldosteronism or Conn's syndrome. It refers to the excess production of the hormone aldosterone from the adrenal glands, resulting in low renin levels. Many suffer from fatigue, potassium deficiency and high blood pressure which may cause poor vision, confusion or headaches. Symptoms may also include: muscular aches and weakness, muscle spasms, low back and flank pain from the kidneys, trembling, tingling sensations, numbness and excessive urination. Primary hyperaldosteronism has a number of causes. About 33% of cases are due to an adrenal adenoma that produces aldosterone, and 66% of cases are due to an enlargement of both adrenal glands. Other uncommon causes include adrenal cancer and an inherited disorder called familial hyperaldosteronism. Primary aldosteronism is present in about 10% of people with high blood pressure and occurs more often in women than men. It typically begins in those between 30 and 50 years of age.PMC12256986
viral infectious diseaseNot AvailableNot AvailableNot AvailablePMC7288169
Cell DeathHas Therapeutic Effect OnNot AvailableNot AvailablePMC12728498
Abnormality of mitochondrial metabolismHas Therapeutic Effect OnNot AvailableNot AvailablePMC12728498
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC9281171 , PMC7996931
cardiovascular disorderAssociated With?Not AvailableNot AvailablePMC5234420
metabolic diseaseNot AvailableNot AvailableNot AvailablePMC8792152
metabolic dysfunction-associated steatohepatitisDecreased in Blood InNot AvailableNot AvailablePMC13411846
CarcinogenesisHas Therapeutic Effect OnNot AvailableNot AvailablePMC11677910
autistic disorderNot AvailableNot AvailableNot AvailablePMC3373368
Cell SurvivalHas Therapeutic Effect OnNot AvailableNot AvailablePMC13448783
CardiotoxicityHas Therapeutic Effect OnNot AvailableNot AvailablePMC12728498
ulcer diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC7323736
neoplasmHas Therapeutic Effect OnNot AvailableNot AvailablePMC7323736
fatty liver diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC7323736
esophagus adenocarcinomaAssociated With?decreaseNot AvailablePMC7323736
Esophageal Squamous Cell CarcinomaAssociated With?decreaseNot AvailablePMC7323736
nasopharynx carcinomaAssociated With?decreaseNot AvailablePMC7323736
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
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
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 infrastructurePubChem
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyPMC12154196 , PMC12154196
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 & aquaculturePubChem
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 & aquaculturePubChem
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 & cosmeticsPubChem
CEDs000261Digestives, incl. enzymes?Digestives are a group of enzymes that play a critical role in the breakdown of food substances into smaller, absorbable components in the gastrointestinal tract.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000272Alimentary tract and metabolism products?Alimentary tract and metabolism products refer to the substances produced during the digestion and metabolic processes of organisms.Healthcare, pharmaceuticals & veterinary productsNot 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 & ConstructionPubChem
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentPubChem
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
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
CEDs000529Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.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
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 EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000546Molasses And Treatment Of Molasses?Molasses is a thick, viscous byproduct of sugar production, derived from the extraction of sugar cane or sugar beet juice.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
CEDs000551Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.Food, food processing & cookwarePubChem
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.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
CEDs000564Soap Dispensers?Soap dispensers, commonly used for dispensing liquid soaps and sanitizers, can become a source of synthetic chemical contamination due to the materials used in their construction and the products they dispense.Household cleaning & consumer productsPubChem
CEDs000566Tobacco Pipes?Tobacco pipes, often made from materials such as plastic, wood, or metal, can serve as sources of synthetic chemical contamination due to the residues left by tobacco products.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
CEDs000577Watch Chains?Watch chains, often made from various metals and synthetic materials, can be a source of chemical contamination due to the presence of coatings, adhesives, and plasticizers used in their manufacturing.Household itemsPubChem
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
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquaculturePubChem
CEDs000593Nautical Instruments?Nautical instruments, often utilized for navigation and monitoring in marine environments, can be a source of synthetic chemical contamination due to the materials and processes involved in their manufacture and operation.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.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
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.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
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.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
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
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 surfacesPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000635Buttons?Buttons, often made from synthetic materials such as polyester, nylon, or polycarbonate, can be a source of synthetic chemical contamination during their production, use, and disposal.Textiles, leather & furnishingsPubChem
CEDs000639Degreasing Leather?Degreasing leather involves the removal of natural fats and oils from animal hides to prepare them for tanning and finishing processes.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
CEDs000645Inorganic Fibres?Inorganic fibres, such as asbestos, glass wool, and ceramic fibres, are used in various applications due to their thermal resistance, strength, and durability.Textiles, leather & furnishingsPubChem
CEDs000648Nitro Dyes?Nitro dyes are synthetic colorants that contain nitro groups (-NO2) in their chemical structure.Textiles, leather & furnishingsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.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
CEDs000661Umbrellas?Umbrellas are commonly manufactured using synthetic materials such as polyester, nylon, and polyvinyl chloride (PVC), which can contribute to synthetic chemical contamination.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
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 & agentsPubChem
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsPubChem
CEDs000666Flame Traps?Flame traps are devices designed to prevent the propagation of flames and explosions by allowing gases to escape while blocking flames.Fire suppression systems & agentsPubChem
CEDs000667Gaseous Fire Fighting?Gaseous fire fighting systems utilize synthetic chemicals, such as halocarbons and inert gases, to suppress fires through chemical and physical processes.Fire suppression systems & agentsPubChem
CEDs000668Non-PFAS Fire Fighting Foam?Non-PFAS fire fighting foam refers to fire suppression agents that do not contain per- and polyfluoroalkyl substances (PFAS), which are synthetic chemicals known for their water- and grease-resistant properties.Fire suppression systems & agentsPubChem
CEDs000669PFAS Fire Fighting Foam?PFAS fire fighting foam refers to a class of synthetic foams containing per- and polyfluoroalkyl substances (PFAS), which are designed to suppress flammable liquid fires.Fire suppression systems & agentsPubChem
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsPubChem
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
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
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
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000705Bookbinding?Bookbinding involves the use of various synthetic chemicals, including adhesives, inks, and coatings, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000706Bookmarkers?Bookmarkers, often made from paper or cardstock, can be a source of synthetic chemical contamination due to the use of various inks, coatings, and adhesives in their production.Paper, pulp & fiber productsPubChem
CEDs000710Chalks?Chalks, primarily composed of calcium carbonate, are commonly used in various industrial applications, including as fillers and coatings in the production of paper and related products.Paper, pulp & fiber productsPubChem
CEDs000717Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.Paper, pulp & fiber productsPubChem
CEDs000719Ink Reservoir Pens?Ink reservoir pens are writing instruments that contain a reservoir filled with ink, often made from synthetic dyes and solvents.Paper, pulp & fiber productsPubChem
CEDs000720Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.Paper, pulp & fiber productsPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000730Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.Healthcare, pharmaceuticals & veterinary 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
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 & furnishingsPubChem
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
CEDs00748Animal FeedAgriculture & land managementPMC12846341
CEDs00751FeedAgriculture & land managementPMC12625520
CEDs00756BarleyAgriculture & land managementPMC3658901
CEDs00769SilageAgriculture & land managementPMC12625520 , PMC12625520
CEDs00782RhizosphereAgriculture & land managementPMC12737786
CEDs00914Rhizosphere SoilsAgriculture & land managementPMC11047296
CEDs01143DietFood, food processing & cookwarePMC5452153 , PMC8366481
CEDs01144FoodFood, food processing & cookwarePMC7323736 , PMC9159052
CEDs01183WheatFood, food processing & cookwarePMC3658901
CEDs01205Red MeatFood, food processing & cookwarePMC10661905
CEDs01226SeafoodFood, food processing & cookwarePMC10385089
CEDs01267Egg YolkFood, food processing & cookwarePMC10661905 , PMC11343058
CEDs01417Sugar Beet MolassesFood, food processing & cookwarePMC10084707 , PMC5466200
CEDs01438Wheat GermFood, food processing & cookwarePMC10385089
CEDs01561Mother S MilkFood, food processing & cookwarePMC8366481
CEDs02255WaterAquatic systems & sedimentsPMC9503155 , PMC12154196
CEDs02318Dead SeaAquatic systems & sedimentsPMC11197920
CEDs02866MoisturizersPersonal care & cosmeticsPMC12734273
CEDs02874Skin Care ProductsPersonal care & cosmeticsPMC10392606
CEDs03439Firefighting FoamsFire suppression systems & agentsPMC3214619
Pathways
31 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansKnownNot Available
Serine/threonine-protein kinase TBK1 structureClick to view 3D structureSerine/threonine-protein kinase TBK1Q9UHD2HumansKnownNot Available
Click to view 3D structureMitochondrial carnitine/acylcarnitine carrier proteinO43772HumansPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.289 Low confidence
Statistical Significance
4.00e-04
Supporting Reference Compounds
1
E-value
3.11397
Click to view 3D structureCarnitine O-palmitoyltransferase 2, mitochondrialP23786HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.423
Statistical Significance
0.0016
Supporting Reference Compounds
14
E-value
12.7673
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.308
Statistical Significance
0.1444
Supporting Reference Compounds
385
E-value
1123.83
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.308
Statistical Significance
0.1118
Supporting Reference Compounds
297
E-value
870.354
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.308
Statistical Significance
0.119
Supporting Reference Compounds
310
E-value
926.717
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.308
Statistical Significance
0.1587
Supporting Reference Compounds
373
E-value
1235.16
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.308
Statistical Significance
0.1386
Supporting Reference Compounds
266
E-value
1078.76
Click to view 3D structureFree fatty acid receptor 3B2GV46Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.421
Statistical Significance
7.00e-05
Supporting Reference Compounds
2
E-value
0.544945
Click to view 3D structureMuscarinic acetylcholine receptor M1P08482Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1582
Supporting Reference Compounds
109
E-value
1231.57
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1358
Supporting Reference Compounds
98
E-value
1057.58
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.296 Low confidence
Statistical Significance
0.3599
Supporting Reference Compounds
128
E-value
2801.95
Carnitine O-palmitoyltransferase 2, mitochondrial structureClick to view 3D structureCarnitine O-palmitoyltransferase 2, mitochondrialP18886Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.423
Statistical Significance
0.0122
Supporting Reference Compounds
8
E-value
95.2096
3-isopropylmalate dehydrogenase structureClick to view 3D structure3-isopropylmalate dehydrogenaseQ5SIY4Thermus thermophilusPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Click to view 3D structureMuscarinic acetylcholine receptor M4P08485Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0919
Supporting Reference Compounds
38
E-value
715.668
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P08483Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.286 Low confidence
Statistical Significance
0.128
Supporting Reference Compounds
55
E-value
996.47
Click to view 3D structureOrganic anion transporter 3O88909Mus musculusPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.189 Low confidence
Statistical Significance
0.0284
Supporting Reference Compounds
1
E-value
220.78
Click to view 3D structureCarnitine O-palmitoyltransferase 1, liver isoformP32198Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.189
Applicability Domain
0.275 Low confidence
Statistical Significance
0.1686
Supporting Reference Compounds
15
E-value
1312.85
Carnitine O-palmitoyltransferase 1, liver isoform structureClick to view 3D structureCarnitine O-palmitoyltransferase 1, liver isoformP50416HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.289 Low confidence
Statistical Significance
0.2846
Supporting Reference Compounds
21
E-value
2215.98
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.261 Low confidence
Statistical Significance
0.0031
Supporting Reference Compounds
9
E-value
24.2111
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.189 Low confidence
Statistical Significance
0.7753
Supporting Reference Compounds
472
E-value
6036.04
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0023
Supporting Reference Compounds
2
E-value
17.9832
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.189 Low confidence
Statistical Significance
0.7544
Supporting Reference Compounds
407
E-value
5873.1
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.189 Low confidence
Statistical Significance
0.7509
Supporting Reference Compounds
372
E-value
5845.93
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.261 Low confidence
Statistical Significance
0.3703
Supporting Reference Compounds
41
E-value
2882.45
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.189 Low confidence
Statistical Significance
0.7822
Supporting Reference Compounds
332
E-value
6089.52
Concentrations
Not Available
External Links
DrugBank IDDB06756
HMDB IDHMDB0000043
FooDB IDFDB009020
Phenol Explorer IDNot Available
KNApSAcK IDC00007291
BiGG ID35786
BioCyc IDBETAINE
METLIN ID287
PDB IDNot Available
Wikipedia LinkTrimethylglycine
Chemspider ID242
ChEBI ID17750
PubChem Compound ID247
Kegg Compound IDC00719
YMDB IDYMDB01516
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available