Beta-Alanine (CED0000629)

Record Information
Version1.0
Creation Date2014-08-29 06:30:45 UTC
Update Date2026-05-14 17:48:07 UTC
SynCED IDCED0000629
Secondary Accession Numbers
  • CHEM003306
  • T3D4346
Identification
Common NameBeta-Alanine
ClassSmall Molecule
Description
Beta-Alanine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C3H7NO2 and an average molecular weight of 89.09 g/mol. This endogenous compound is a solid at room temperature and is detected in the kidney, muscle, pancreas, placenta, and prostate. Its protein targets include pantothenate synthetase (panC), proton-coupled amino acid transporter 1 (SLC36A1), as well as sodium- and chloride-dependent GABA transporter 2 (SLC6A13) and sodium- and chloride-dependent GABA transporter 3 (SLC6A11). Beta-Alanine serves as a human metabolite, a fundamental metabolite, an inhibitor, a biological agonist, and a neurotransmitter (PMC7695160 ). Industrially, it is utilized as a humectant, a flavouring and nutrient, and is used in the production of polyamide plastics. The compound is found in 38 recorded sources, including drinking water, building and construction materials such as stairs and ramps, household cleaning and consumer products like bleaching agents and perfumes within detergents and soaps, and food processing activities including the preparation of vinegar, malt, and fermentation processes for beer. It is also recorded in electrical and electronic equipment, such as communication cables, conductors, and antennas. The recorded route of exposure for the compound is oral.
Contaminant Type
  • Amine
  • Animal Toxin
  • Food Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
Chemical Structure
Synonyms
ValueSource
3-Aminopropanoic acidChEBI
3-Aminopropionic acidChEBI
BAlaChEBI
beta-Aminopropionic acidChEBI
H-beta-Ala-OHChEBI
Omega-aminopropionic acidChEBI
3-AminopropanoateKegg
AbufeneKegg
3-AminopropionateGenerator
b-AminopropionateGenerator
b-Aminopropionic acidGenerator
beta-AminopropionateGenerator
Β-aminopropionateGenerator
Β-aminopropionic acidGenerator
H-b-Ala-OHGenerator
H-Β-ala-OHGenerator
Omega-aminopropionateGenerator
b-AlanineGenerator
Β-alanineGenerator
2-CarboxyethylamineHMDB
3-Amino-propanoateHMDB
3-Amino-propanoic acidHMDB
b-AminopropanoateHMDB
b-Aminopropanoic acidHMDB
beta AlanineHMDB
beta-AminopropanoateHMDB
beta-Aminopropanoic acidHMDB
3 Aminopropionic acidHMDB
β-Aminopropanoic acidPhytoBank
omega-Aminopropanoic acidPhytoBank
ω-Aminopropanoic acidPhytoBank
ω-Aminopropionic acidPhytoBank
beta-AlaninePhytoBank
Chemical FormulaC3H7NO2
Average Molecular Mass89.093 g/mol
Monoisotopic Mass89.048 g/mol
CAS Registry Number107-95-9
IUPAC Name3-aminopropanoic acid
Traditional Nameβ alanine
SMILESNCCC(O)=O
InChI IdentifierInChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
InChI KeyUCMIRNVEIXFBKS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentBeta amino acids and derivatives
Alternative Parents
Substituents
  • Beta amino acid or derivatives
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginEndogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
  • Mitochondria
Biofluid LocationsNot Available
Tissue Locations
  • Kidney
  • Muscle
  • Pancreas
  • Placenta
  • Prostate
ApplicationsNot Available
Biological Roles
Chemical Roles
Organoleptic EffectsNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point200°C
Boiling PointNot Available
Solubility545.0 mg/mL
Predicted Properties
PropertyValueSource
Water Solubility494 g/LALOGPS
logP-3.3ALOGPS
logP-3.2ChemAxon
logS0.74ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)10.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity20.7 m³·mol⁻¹ChemAxon
Polarizability8.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-007k-1920000000-9389ee061bd6e9ae3b22Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0fdt-2930000000-5799fddb7fac04d22372Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006t-1940000000-49f1b7c80f35cbcf102eNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006t-2920000000-c701f2e5652fa4f35e50Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-8930000000-c4f8138d4cb7f1ea851aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-2900000000-c54f1d5878600393dca7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0udi-1900000000-2f55a09bba074034dee7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00ds-2940000000-4192453eaba2cbecf800Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006t-1960000000-665868f9adaa275dbdb3Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-007k-1920000000-9389ee061bd6e9ae3b22Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0fdt-2930000000-5799fddb7fac04d22372Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006t-1940000000-49f1b7c80f35cbcf102eNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-006t-2920000000-c701f2e5652fa4f35e50Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00di-8930000000-c4f8138d4cb7f1ea851aNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00ds-2940000000-4192453eaba2cbecf800Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-2900000000-c54f1d5878600393dca7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0udi-1900000000-2f55a09bba074034dee7Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0udi-0900000000-efc0822e26bcf842e232Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0072-2920000000-284cff207c712b6698d6Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-001i-9000000000-ad7f96b2c6a1f5183794Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0fk9-9700000000-d73baf312b8af27575b3Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dl-9000000000-c30cc77c93e4ec09265aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000j-9000000000-540a52fcec629c0a0647Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000b-9000000000-531b17f8e16896225186Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-61740a52186a51b8543cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-1bdf967935160468d550Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-0ba5264cfc5ec108718bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-c6a2c78d322328400127Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9000000000-d5f47100c42e7777802eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-e8f43be75c153e5be3ccNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-1004-9000100000-ccb09493216d97165c8dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00l7-9230000000-644b1dbe52c5f07e285aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-ff4a990aa1fb1b7cc33dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-61740a52186a51b8543cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-1bdf967935160468d550Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-0ba5264cfc5ec108718bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-c6a2c78d322328400127Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9000000000-d5f47100c42e7777802eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-9000000000-e8f43be75c153e5be3ccNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-1004-9000100000-ccb09493216d97165c8dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00l7-9230000000-644b1dbe52c5f07e285aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-ff4a990aa1fb1b7cc33dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dl-9000000000-363393d05fd6a4b82318Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-01f14d0ef61f82f08b03Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-4b29cb61bc844de5eb80Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dl-9000000000-247fc3f56ff7735703cfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dl-9000000000-02f00429c4023c5b3e3bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0007-9000000000-2725e9cba4690b94f30cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-13e477068980eb53a484Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-c34827b9e3c2b0b1055eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-be3b4bb5bf8f833cc9dbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-7ba13cb7e7d487fd9c74Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-1c44f6e35a8ed7d36b09Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-9000000000-799cbaba87e33fa5afdeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-000i-9000000000-86d934e6151015ddb810Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-006x-9000000000-a3c6610e41991d0b1b14Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-4ac8f40c1426139d4170Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-ce79f429aeb9850e25e7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-0cec7508ef28a236b297Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-f7b9feb48dc202f989d7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-6828fca85e84012dc503Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-36ad4a466a3674bb8ec3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-9000000000-c35b184747596978dbb9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-3ac278f3f0cfc3d50ebfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-9000000000-6d6e140cf4317b214296Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05dl-9000000000-ead5967d7f21631b6fc6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-91312dd333b1413fa045Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-007c-9000000000-caef7f2a75815a584747Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fdo-9000000000-5642be49ea98b530ff09Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-3ac278f3f0cfc3d50ebfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-9000000000-6d6e140cf4317b214296Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05dl-9000000000-ead5967d7f21631b6fc6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-91312dd333b1413fa045Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-007c-9000000000-caef7f2a75815a584747Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fdo-9000000000-5642be49ea98b530ff09Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-83875d710aab43e3f3f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-9000000000-614ced37f58fa758e74fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fdo-9000000000-eb8d0b37320ee68e1622Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-9000000000-e8c9a53b904869912bfaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-007o-9000000000-797d85ead4ebb4f78735Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-d20d194e89cfdcae7ef4Not AvailableView Spectrum
MSMS Spectrumsplash10-001i-9000000000-be815b0a56f225da04d8Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, experimental)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2029.0 Log mg/kg [1100:3600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
fatigueHas Therapeutic Effect OnNot AvailableA disorder characterized by a state of generalized weakness with a pronounced inability to summon sufficient energy to accomplish daily activities. (NCI CTCAE)PMC12652985
hyperuricemiaNot AvailableNot AvailableA disorder characterized by laboratory test results that indicate an elevation in the concentration of uric acid. (NCI CTCAE)PMC13255781
Parkinson's diseaseIs Biomarker OfNot AvailableA long-term degenerative disorder of the central nervous system that mainly affects the motor system. The symptoms generally come on slowly over time.PMC10026263
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
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 supplyNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000500Stairs And Ramps?Stairs and ramps in construction are often treated with various synthetic chemicals to enhance durability, slip resistance, and weather resistance.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
CEDs000508Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.Electrical & Electronic EquipmentPubChem
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 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
CEDs000513Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.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
CEDs000526Loudspeakers?Loudspeakers, as components in audio systems, can be sources of synthetic chemical contamination primarily due to the materials used in their construction.Electrical & Electronic EquipmentPubChem
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 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
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
CEDs000543Cellar Tools?Cellar tools, commonly used in wine production and other fermentation processes, may pose a risk of synthetic chemical contamination if not properly maintained or if manufactured from substandard materials.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
CEDs000547Preparation Of Malt?Malt preparation involves the germination and drying of cereal grains, primarily barley, to produce malt for brewing and 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
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
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
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer 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
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
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
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.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
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
CEDs000634Buckles?Buckles, commonly used as fasteners in clothing, accessories, and furniture, can be a source of synthetic chemical contamination due to the materials and coatings employed in their production.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.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
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
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
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
CEDs000663Sanitary Equipment?Sanitary equipment, including toilets, sinks, and drainage systems, can serve as conduits for synthetic chemical contamination.Wastewater, sanitation & biosolidsPubChem
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
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
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
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000689Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
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
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
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.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
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
CEDs000737Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.Household itemsPubChem
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
CEDs00751FeedAgriculture & land managementPMC6756408
CEDs01082PharmaceuticalsHealthcare, pharmaceuticals & veterinary productsPMC13255781
CEDs01143DietFood, food processing & cookwarePMC7695160
CEDs01157FoodsFood, food processing & cookwarePMC10385089
CEDs01171MeatFood, food processing & cookwarePMC10966461
CEDs01217Wheat GlutenFood, food processing & cookwarePMC6756408
CEDs01238Functional FoodsFood, food processing & cookwarePMC13255781
CEDs01883Polystyrene ResinIndustrial manufacturing & chemical processingPMC2745905
CEDs02855Cosmetic ProductPersonal care & cosmeticsPMC13255781
Pathways
38 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Catalase structureClick to view 3D structureCatalaseP04040HumansKnownNot Available
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.647
Applicability Domain
0.647
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.571
Statistical Significance
0.001
Supporting Reference Compounds
41
E-value
7.94062
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.381
Statistical Significance
5.20e-04
Supporting Reference Compounds
35
E-value
4.04816
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.381
Statistical Significance
8.00e-05
Supporting Reference Compounds
14
E-value
0.622794
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.533
Statistical Significance
3.00e-05
Supporting Reference Compounds
9
E-value
0.233548
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.364
Statistical Significance
0.0047
Supporting Reference Compounds
197
E-value
36.9005
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.364
Statistical Significance
0.0068
Supporting Reference Compounds
127
E-value
52.7039
Click to view 3D structureSuccinate receptor 1Q99MT6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.571
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.409
Statistical Significance
0.0012
Supporting Reference Compounds
53
E-value
9.26406
Gamma-aminobutyric acid receptor subunit rho-1 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit rho-1P24046HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.647
Statistical Significance
2.00e-05
Supporting Reference Compounds
9
E-value
0.155698
4-aminobutyrate aminotransferase, mitochondrial structureClick to view 3D structure4-aminobutyrate aminotransferase, mitochondrialP80147Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.45
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.364
Statistical Significance
0.0068
Supporting Reference Compounds
89
E-value
53.0153
Click to view 3D structureSodium- and chloride-dependent betaine transporterP48065HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.647
Statistical Significance
2.00e-05
Supporting Reference Compounds
8
E-value
0.155698
Beta-Ala-His dipeptidase structureClick to view 3D structureBeta-Ala-His dipeptidaseQ96KN2HumansKnownNot Available
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.409
Statistical Significance
4.10e-04
Supporting Reference Compounds
2
E-value
3.19182
Click to view 3D structureN-acetylaspartylglutamate synthase AQ8IXN7HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.308
Statistical Significance
5.80e-04
Supporting Reference Compounds
1
E-value
4.51525
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.381
Statistical Significance
0.0012
Supporting Reference Compounds
45
E-value
9.73115
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.364
Statistical Significance
0.0197
Supporting Reference Compounds
149
E-value
153.129
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
0.296
Applicability Domain
0.364
Statistical Significance
0.0024
Supporting Reference Compounds
21
E-value
19.0731
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.364
Statistical Significance
0.0206
Supporting Reference Compounds
192
E-value
160.369
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)
Prediction Confidence Score
0.29
Applicability Domain
0.29 Low confidence
Statistical Significance
4.20e-04
Supporting Reference Compounds
1
E-value
3.26967
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.364
Statistical Significance
0.0104
Supporting Reference Compounds
56
E-value
81.3524
Beta-lactamase VIM-1 structureClick to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.286 Low confidence
Statistical Significance
1.20e-04
Supporting Reference Compounds
1
E-value
0.934191
Glutamate transporter homolog structureClick to view 3D structureGlutamate transporter homologO59010Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)Predicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.318
Statistical Significance
4.30e-04
Supporting Reference Compounds
3
E-value
3.34752
Excitatory amino acid transporter 3 structureClick to view 3D structureExcitatory amino acid transporter 3P43005HumansPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.409
Statistical Significance
0.0015
Supporting Reference Compounds
13
E-value
11.9888
Metabotropic glutamate receptor 3 structureClick to view 3D structureMetabotropic glutamate receptor 3P31422Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.409
Statistical Significance
0.0022
Supporting Reference Compounds
39
E-value
16.8154
Sodium- and chloride-dependent taurine transporter structureClick to view 3D structureSodium- and chloride-dependent taurine transporterP31641HumansKnownNot Available
Click to view 3D structureProton-coupled amino acid transporter 1Q7Z2H8HumansKnownNot Available
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2Q9NSD5HumansKnownNot Available
Click to view 3D structureSodium- and chloride-dependent GABA transporter 3P48066HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDDB03107
HMDB IDHMDB0000056
FooDB IDFDB002253
Phenol Explorer IDNot Available
KNApSAcK IDC00001333
BiGG ID33848
BioCyc IDB-ALANINE
METLIN ID5119
PDB IDNot Available
Wikipedia LinkBeta-Alanine
Chemspider ID234
ChEBI ID16958
PubChem Compound ID239
Kegg Compound IDC00099
YMDB IDYMDB00195
ECMDB IDECMDB00056
References
Synthesis Reference

Erwin Grill, Ernst-Ludwig Winnacker, Meinhart H. Zenk, “Cysteine-rich peptides having gamma-glutamic acid and beta-alanine units, a process for their preparation and their use.” U.S. Patent US4883861, issued March, 1978.

MSDSLink
General References
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  3. Van Kuilenburg AB, Stroomer AE, Van Lenthe H, Abeling NG, Van Gennip AH: New insights in dihydropyrimidine dehydrogenase deficiency: a pivotal role for beta-aminoisobutyric acid? Biochem J. 2004 Apr 1;379(Pt 1):119-24. [PubMed: 14705962]
  4. Malet-Martino MC, Bernadou J, Martino R, Armand JP: 19F NMR spectrometry evidence for bile acid conjugates of alpha-fluoro-beta-alanine as the main biliary metabolites of antineoplastic fluoropyrimidines in humans. Drug Metab Dispos. 1988 Jan-Feb;16(1):78-84. [PubMed: 2894959]
  5. Klebanov GI, Teselkin YuO, Babenkova IV, Lyubitsky OB, Rebrova OYu, Boldyrev AA, Vladimirov YuA: Effect of carnosine and its components on free-radical reactions. Membr Cell Biol. 1998;12(1):89-99. [PubMed: 9829262]
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