Sodium trichloroacetate (CED0000965)

Record Information
Version1.0
Creation Date2016-05-22 04:21:30 UTC
Update Date2026-04-05 16:45:33 UTC
SynCED IDCED0000965
Secondary Accession Numbers
  • CHEM017447
Identification
Common NameSodium trichloroacetate
ClassSmall Molecule
Description
Sodium trichloroacetate is an organic compound with the formula C2Cl3NaO2 and an average molecular weight of 185.36 g/mol. Sodium trichloroacetate belongs to the alpha-halocarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. It is utilized as an industrial biocide. This substance has been recorded as being released from electrical and electronic equipment, specifically amplifiers.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Trichloroacetic acid sodiumKegg
Trichloroacetate sodiumGenerator
Sodium trichloroacetic acidGenerator
Trichloroacetic acidMeSH
Trichloracetique, acideMeSH
Trichloroacetate, rubidiumMeSH
Rubidium trichloroacetateMeSH
Acid, trichloroaceticMeSH
Sanofi brand OF trichloroacetic acidMeSH
Acide trichloracetiqueMeSH
Trichloroacetate, sodiumMeSH
Chemical FormulaC2Cl3NaO2
Average Molecular Mass185.360 g/mol
Monoisotopic Mass183.886 g/mol
CAS Registry Number650-51-1
IUPAC Namesodium trichloroacetate
Traditional Namesodium trichloroacetate
SMILES[Na+].[O-]C(=O)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1
InChI KeySAQSTQBVENFSKT-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAlpha-halocarboxylic acids and derivatives
Direct ParentAlpha-halocarboxylic acids
Alternative Parents
Substituents
  • Alpha-halocarboxylic acid
  • Carboxylic acid salt
  • Organic metal halide
  • Carboxylic acid
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Alkyl chloride
  • Organic salt
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Alkyl halide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.94 g/LALOGPS
logP1.87ALOGPS
logP1.53ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39 m³·mol⁻¹ChemAxon
Polarizability10.9 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 Spectrumsplash10-001i-0900000000-2a130121dc809d2e75e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-098f8368e97f84eece21Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-2900000000-5931259cd27663d6eab9Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
231.0 Log mg/kg [130:410]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000505Amplifiers?Amplifiers, commonly used in various electronic devices to enhance signal strength, can be a source of synthetic chemical contamination due to the materials and processes involved in their production and disposal.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentPubChem
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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
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
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
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
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
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
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
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
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospacePubChem
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
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
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 structureType IV secretion-like conjugative transfer relaxase protein TraIB1LRJ1Escherichia coli (strain SMS-3-5 / SECEC)Predicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.263 Low confidence
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
3-isopropylmalate dehydrogenase structureClick to view 3D structure3-isopropylmalate dehydrogenaseQ5SIY4Thermus thermophilusPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.231 Low confidence
Statistical Significance
3.00e-05
Supporting Reference Compounds
1
E-value
0.233548
Click to view 3D structureFree fatty acid receptor 3B2GV46Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.333
Statistical Significance
2.00e-04
Supporting Reference Compounds
2
E-value
1.55698
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.174 Low confidence
Statistical Significance
0.003
Supporting Reference Compounds
2
E-value
23.6662
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseQ4QKG6Haemophilus influenzae (strain 86-028NP)Predicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0611
Supporting Reference Compounds
2
E-value
475.347
Click to view 3D structureIsopentenyl-diphosphate Delta-isomerase 1O35760Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.156 Low confidence
Statistical Significance
7.70e-04
Supporting Reference Compounds
1
E-value
5.99439
Click to view 3D structureFarnesyl pyrophosphate synthaseP05369Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.156 Low confidence
Statistical Significance
7.70e-04
Supporting Reference Compounds
1
E-value
5.99439
Click to view 3D structurePhotosystem II protein D1P06402Marchantia polymorphaPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.161 Low confidence
Statistical Significance
0.1358
Supporting Reference Compounds
2
E-value
1057.19
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.217 Low confidence
Statistical Significance
0.9533
Supporting Reference Compounds
407
E-value
7421.21
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.151
Applicability Domain
0.214 Low confidence
Statistical Significance
0.9523
Supporting Reference Compounds
372
E-value
7413.27
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0085
Supporting Reference Compounds
2
E-value
66.3275
Click to view 3D structure3-ketoacyl-CoA synthase 20Q9FG87Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2881
Click to view 3D structureFumarate hydratase, mitochondrialP10173Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
13.8572
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.142
Applicability Domain
0.217 Low confidence
Statistical Significance
0.948
Supporting Reference Compounds
193
E-value
7379.95
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)
Prediction Confidence Score
0.141
Applicability Domain
0.154 Low confidence
Statistical Significance
0.3422
Supporting Reference Compounds
31
E-value
2663.69
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.154 Low confidence
Statistical Significance
0.5007
Supporting Reference Compounds
24
E-value
3897.83
Click to view 3D structureMetabotropic glutamate receptor 6O15303HumansPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.154 Low confidence
Statistical Significance
0.8141
Supporting Reference Compounds
39
E-value
6337.63
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P19490Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.139
Applicability Domain
0.154 Low confidence
Statistical Significance
0.3953
Supporting Reference Compounds
37
E-value
3077.77
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.139
Applicability Domain
0.154 Low confidence
Statistical Significance
0.4226
Supporting Reference Compounds
45
E-value
3289.99
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
0.138
Applicability Domain
0.167 Low confidence
Statistical Significance
0.0365
Supporting Reference Compounds
3
E-value
283.838
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.154 Low confidence
Statistical Significance
0.9329
Supporting Reference Compounds
69
E-value
7262.63
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.154 Low confidence
Statistical Significance
0.7472
Supporting Reference Compounds
38
E-value
5816.74
Excitatory amino acid transporter 3 structureClick to view 3D structureExcitatory amino acid transporter 3P43005HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.154 Low confidence
Statistical Significance
0.425
Supporting Reference Compounds
13
E-value
3308.75
Metabotropic glutamate receptor 2 structureClick to view 3D structureMetabotropic glutamate receptor 2Q14416HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.154 Low confidence
Statistical Significance
0.954
Supporting Reference Compounds
85
E-value
7426.97
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)
Prediction Confidence Score
0.136
Applicability Domain
0.214 Low confidence
Statistical Significance
0.423
Supporting Reference Compounds
43
E-value
3293.02
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 ID12593
Kegg Compound IDC18808
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available