(1-hydroxyethylene)diphosphonic acid (CED0009385)

Record Information
Version1.0
Creation Date2016-06-03 10:39:20 UTC
Update Date2026-03-26 20:01:12 UTC
SynCED IDCED0009385
Secondary Accession Numbers
  • CHEM043166
Identification
Common Name(1-hydroxyethylene)diphosphonic acid
ClassSmall Molecule
Description
(1-hydroxyethylene)diphosphonic acid is an organic compound with the formula C2H8O7P2 and an average molecular weight of 206.03 g/mol. (1-hydroxyethylene)diphosphonic acid belongs to the organic phosphonic acids, a subclass of organic phosphonic acids and derivatives within the organic compounds. This substance has been identified in or released from three recorded sources. These include food, food processing, and cookware, specifically in the preparation of wort, as well as electrical and electronic equipment, such as antennas and thin magnetic films.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
HydroxyethylenediphosphonateGenerator
Chemical FormulaC2H8O7P2
Average Molecular Mass206.027 g/mol
Monoisotopic Mass205.975 g/mol
CAS Registry Number6851-61-2
IUPAC Name(1-hydroxy-2-phosphonoethyl)phosphonic acid
Traditional Namehydroxyethanediphosphonic acid
SMILESOC(CP(O)(O)=O)P(O)(O)=O
InChI IdentifierInChI=1S/C2H8O7P2/c3-2(11(7,8)9)1-10(4,5)6/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)
InChI KeyVPTUPAVOBUEXMZ-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 oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen 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 Solubility19 g/LALOGPS
logP-1.4ALOGPS
logP-3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.16ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area135.29 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.01 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4r-0970000000-431c6b4391dbaf9ead90Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05ar-6950000000-fe0b2971bd75b08a4d4dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053r-9500000000-03d706828e30e7e0cd4cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-1390000000-0fa603122f5019723cd1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-2920000000-0e0eeed2588d493f4051Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01t9-9000000000-c1f719473a1d8bc1c096Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1254.0 Log mg/kg [710:2200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
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
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 & cosmeticsNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentNot Available
CEDs000538Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
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 & cookwareNot Available
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.Building & ConstructionNot Available
CEDs000694Cheese Making?Cheese making involves the fermentation of milk, utilizing bacteria and enzymes to coagulate proteins and develop flavor.Food, food processing & cookwareNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000725Pencils?Pencils, primarily composed of graphite encased in wood or synthetic materials, can contribute to synthetic chemical contamination through their manufacturing and disposal processes.Paper, pulp & fiber productsNot Available
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
CEDs000734Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.Building & ConstructionNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000742Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.Textiles, leather & furnishingsNot Available
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 & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Phosphoheptose isomerase structureClick to view 3D structurePhosphoheptose isomeraseQ93UJ2Burkholderia pseudomallei (strain K96243)Predicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.355
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.296 Low confidence
Statistical Significance
2.80e-04
Supporting Reference Compounds
1
E-value
2.17978
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
2.10e-04
Supporting Reference Compounds
1
E-value
1.63483
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
24
E-value
17.2047
Ribose-5-phosphate isomerase B structureClick to view 3D structureRibose-5-phosphate isomerase BP9WKD7Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
1-deoxy-D-xylulose 5-phosphate reductoisomerase structureClick to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseP9WNS1Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.333
Statistical Significance
2.00e-04
Supporting Reference Compounds
10
E-value
1.55698
6-phosphogluconolactonase structureClick to view 3D structure6-phosphogluconolactonaseQ9GRG6Trypanosoma bruceiPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.242 Low confidence
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
Click to view 3D structureFarnesyl synthetase, putativeQ964Q8Trypanosoma cruziPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.242 Low confidence
Statistical Significance
5.70e-04
Supporting Reference Compounds
2
E-value
4.43741
Fructose-bisphosphate aldolase, glycosomal structureClick to view 3D structureFructose-bisphosphate aldolase, glycosomalP07752Trypanosoma brucei bruceiPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.235 Low confidence
Statistical Significance
9.00e-05
Supporting Reference Compounds
2
E-value
0.700643
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0314
Supporting Reference Compounds
38
E-value
244.447
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
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplasticQ9XFS9Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
1.50e-04
Supporting Reference Compounds
1
E-value
1.16774
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseQ55663Synechocystis sp. (strain PCC 6803 / Kazusa)Predicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
1.50e-04
Supporting Reference Compounds
1
E-value
1.16774
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.308
Statistical Significance
0.0354
Supporting Reference Compounds
18
E-value
275.975
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseW8T2T2Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.333
Statistical Significance
1.10e-04
Supporting Reference Compounds
6
E-value
0.856341
Click to view 3D structureImidazoleglycerol-phosphate dehydrataseP0CO23Cryptococcus neoformans var. neoformans B-3501APredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
1.70e-04
Supporting Reference Compounds
1
E-value
1.32344
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseA0QVH7Mycobacterium smegmatis (strain ATCC 700084 / mc(2)155)Predicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.241 Low confidence
Statistical Significance
1.50e-04
Supporting Reference Compounds
4
E-value
1.16774
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.286 Low confidence
Statistical Significance
0.0614
Supporting Reference Compounds
69
E-value
477.916
Glucose-6-phosphate isomerase structureClick to view 3D structureGlucose-6-phosphate isomeraseQ9N1E2Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
1.50e-04
Supporting Reference Compounds
1
E-value
1.16774
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
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)
Prediction Confidence Score
0.226
Applicability Domain
0.308
Statistical Significance
0.0661
Supporting Reference Compounds
42
E-value
514.505
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
0.225
Applicability Domain
0.241 Low confidence
Statistical Significance
6.00e-04
Supporting Reference Compounds
11
E-value
4.67095
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.276 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
14
E-value
16.8154
Click to view 3D structureGlutamate--cysteine ligase catalytic subunitP48506HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.48557
Fructose-bisphosphate aldolase A structureClick to view 3D structureFructose-bisphosphate aldolase AP00883Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.235 Low confidence
Statistical Significance
1.20e-04
Supporting Reference Compounds
2
E-value
0.934191
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID450416
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available