Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis- (CED0090648)

Record Information
Version1.0
Creation Date2016-05-19 03:18:24 UTC
Update Date2026-08-23 08:04:32 UTC
SynCED IDCED0090648
Secondary Accession Numbers
  • CHEM010200
Identification
Common NamePhosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis-
ClassSmall Molecule
Description
Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis- is a chemical compound with the formula C6H20N2O12P4 and an average molecular weight of 436.12 g/mol. Phosphonic acid, P,P',P'',P'''-[1,2-ethanediylbis[nitrilobis(methylene)]]tetrakis- belongs to the organic phosphonic acids, a subclass of organic phosphonic acids and derivatives within the organic compounds. This substance is associated with 30 recorded sources across various sectors. It is found in electrical and electronic equipment, including power cables, communication cables or conductors, fixed capacitors and their manufacture, hybrid capacitors, and electrically stimulated smoking devices. It is also present in household cleaning and consumer products, such as soap detergents, bleaching agents, and non electric simulated smoking devices, as well as in appliances and HVAC systems including water heaters and water coolers. Environmental sources include aquatic systems and sediments, specifically seawater, freshwater, surface water, and groundwater. Additionally, the compound is identified in drinking water and water supply sources, including bottled water, tap water, desalinated water, and drinking water. It is also found in wastewater, sanitation, and biosolids, including unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
[({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)methyl]phosphonateGenerator
(68Ga)-edtmpMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acidMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, ammonium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, calcium (1:1) saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, calcium (1:2) saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, calcium, sodium (1:1:4) saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, hexasodium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, octaammonium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, pentasodium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, potassium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, sodium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, tetrapotassium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, tetrasodium saltMeSH
(ethylenedinitrilo)-Tetramethylenephosphonic acid, trisodium saltMeSH
68Ga-edtmpMeSH
Dequest 2041MeSH
EDTPOMeSH
N,N,N',n' ethylenediamine tetra(methylenephosphonic acid)MeSH
EditempaMeSH
Editempa acidMeSH
Ethylenediaminetetra(methylenephosphonic)acidMeSH
Ethylenediaminetetramethylenephosphonate, gallium saltMeSH
Gallium-68 labeled ethylenediamine tetramethylene phosphonateMeSH
Chemical FormulaC6H20N2O12P4
Average Molecular Mass436.123 g/mol
Monoisotopic Mass435.997 g/mol
CAS Registry Number1429-50-1
IUPAC Name[({2-[bis(phosphonomethyl)amino]ethyl}(phosphonomethyl)amino)methyl]phosphonic acid
Traditional Nameedtmp
SMILESOP(O)(=O)CN(CCN(CP(O)(O)=O)CP(O)(O)=O)CP(O)(O)=O
InChI IdentifierInChI=1S/C6H20N2O12P4/c9-21(10,11)3-7(4-22(12,13)14)1-2-8(5-23(15,16)17)6-24(18,19)20/h1-6H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)
InChI KeyNFDRPXJGHKJRLJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility15.1 g/LALOGPS
logP-0.5ALOGPS
logP-4.2ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)0.96ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area236.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity80.31 m³·mol⁻¹ChemAxon
Polarizability32.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-014i-1092000000-fa7f7a01fc62b7f4ab40Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0020900000-28112a649985bb1c540aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-3292200000-91c517dfbea9140f429bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053r-5690000000-49567645499fe8b335cbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-3001900000-5da1c4cc1c987bad97fcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0059-9122400000-36b204438c603c1eddbcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9000000000-21d2e8fcab940bc6fe7dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0000900000-cbb8c3de3d15de2f4a6bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000l-0057900000-9e45fc6a5a7c5e6ac9f1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00g0-1940000000-3293b38368cdb8009269Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0000900000-75d864b04792513f4467Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1001900000-a993230a179d95e264d7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-6092100000-872dbccab943c39f5a8dNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
6900.0 Log mg/kg [3900:12000]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
Exposure Sources
Source IDSourceSectorReference
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.Marine, shipping & aquacultureNot Available
CEDs000182Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.Marine, shipping & aquacultureNot Available
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
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.Wastewater, sanitation & biosolidsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic 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
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
CEDs000539Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.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
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
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
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
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
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
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
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
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
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
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
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
CEDs000690Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.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
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplasticQ9XFS9Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.321
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseQ55663Synechocystis sp. (strain PCC 6803 / Kazusa)Predicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.321
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
Beta-lactamase VIM-1 structureClick to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.318
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseA0QVH7Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)Predicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.321
Statistical Significance
8.00e-05
Supporting Reference Compounds
4
E-value
0.622794
1-deoxy-D-xylulose 5-phosphate reductoisomerase structureClick to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseP9WNS1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.28
Applicability Domain
0.321
Statistical Significance
1.20e-04
Supporting Reference Compounds
10
E-value
0.934191
1-deoxy-D-xylulose 5-phosphate reductoisomerase structureClick to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseP45568Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.321
Statistical Significance
1.40e-04
Supporting Reference Compounds
11
E-value
1.08989
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseW8T2T2Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.321
Statistical Significance
8.00e-05
Supporting Reference Compounds
6
E-value
0.622794
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic structureClick to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplasticQ8IKG4Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.248
Applicability Domain
0.321
Statistical Significance
1.20e-04
Supporting Reference Compounds
8
E-value
0.934191
Phosphoheptose isomerase structureClick to view 3D structurePhosphoheptose isomeraseQ93UJ2Burkholderia pseudomallei (strain K96243)Predicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.235 Low confidence
Statistical Significance
9.00e-05
Supporting Reference Compounds
1
E-value
0.700643
Phosphoglycerate kinase structureClick to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
Fructose-bisphosphate aldolase structureClick to view 3D structureFructose-bisphosphate aldolaseP56109Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)Predicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.235 Low confidence
Statistical Significance
1.90e-04
Supporting Reference Compounds
2
E-value
1.47914
Click to view 3D structureFructose-bisphosphate aldolase class IIA0A380PJR2Yersinia pestisPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
2.20e-04
Supporting Reference Compounds
1
E-value
1.71268
Click to view 3D structureType IV secretion-like conjugative transfer relaxase protein TraIB1LRJ1Escherichia coli (strain SMS-3-5 / SECEC)Predicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.227 Low confidence
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.241 Low confidence
Statistical Significance
0.0113
Supporting Reference Compounds
24
E-value
87.9696
Fructose-bisphosphate aldolase structureClick to view 3D structureFructose-bisphosphate aldolaseQ9URB4Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.235 Low confidence
Statistical Significance
3.70e-04
Supporting Reference Compounds
3
E-value
2.88042
Isopentenyl-diphosphate Delta-isomerase structureClick to view 3D structureIsopentenyl-diphosphate Delta-isomeraseQ46822Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.212 Low confidence
Statistical Significance
5.40e-04
Supporting Reference Compounds
1
E-value
4.20386
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)
Prediction Confidence Score
0.209
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0162
Supporting Reference Compounds
22
E-value
125.882
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.233 Low confidence
Statistical Significance
0.0039
Supporting Reference Compounds
14
E-value
30.439
Fructose-bisphosphate aldolase class 2 structureClick to view 3D structureFructose-bisphosphate aldolase class 2P0AB71Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
6.40e-04
Supporting Reference Compounds
1
E-value
4.98235
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
0.0064
Supporting Reference Compounds
1
E-value
50.2127
Triosephosphate isomerase structureClick to view 3D structureTriosephosphate isomeraseP00939Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.207 Low confidence
Statistical Significance
1.80e-04
Supporting Reference Compounds
2
E-value
1.40129
Click to view 3D structureFarnesyl synthetase, putativeQ964Q8Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.206 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
2
E-value
17.2825
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.226 Low confidence
Statistical Significance
0.008
Supporting Reference Compounds
15
E-value
62.6686
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.214 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
2
E-value
8.01847
Click to view 3D structurePhospho-2-dehydro-3-deoxyheptonate aldolaseC3TIE2Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
5.10e-04
Supporting Reference Compounds
1
E-value
3.97031
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0244617
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID14301
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available