(2,4-dichlorophenyl) 2,2,2-trichloroacetate (CED0313887)

Record Information
Version1.0
Creation Date2026-09-01 13:33:36 UTC
Update Date2026-09-01 13:33:36 UTC
SynCED IDCED0313887
Secondary Accession Numbers
  • CHEM359758
Identification
Common Name(2,4-dichlorophenyl) 2,2,2-trichloroacetate
ClassSmall Molecule
Description
(2,4-dichlorophenyl) 2,2,2-trichloroacetate is a chemical compound with the formula C8H3Cl5O2. It has an average molecular weight of 308.40 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H3Cl5O2
Average Molecular MassNot Available
Monoisotopic Mass305.858 g/mol
CAS Registry Number23399-81-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC(=C(C=C1Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChI IdentifierInChI=1S/C8H3Cl5O2/c9-4-1-2-6(5(10)3-4)15-7(14)8(11,12)13/h1-3H
InChI KeyVNVHPDIADHUZNF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
861.0 Log mg/kg [480:1500]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
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.31
Statistical Significance
0.1076
Supporting Reference Compounds
472
E-value
837.658
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.304
Statistical Significance
0.3898
Supporting Reference Compounds
1498
E-value
3034.87
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.457
Statistical Significance
0.0091
Supporting Reference Compounds
55
E-value
70.8428
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.31
Statistical Significance
0.093
Supporting Reference Compounds
372
E-value
723.998
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.273 Low confidence
Statistical Significance
0.1197
Supporting Reference Compounds
506
E-value
931.777
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.262 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.4438
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.283 Low confidence
Statistical Significance
0.2332
Supporting Reference Compounds
763
E-value
1815.52
Click to view 3D structureEnoyl-acyl-carrier protein reductaseQ965D5Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.457
Statistical Significance
6.70e-04
Supporting Reference Compounds
18
E-value
5.2159
Click to view 3D structureSigma intracellular receptor 2Q8VD00Mus musculusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.313
Statistical Significance
2.50e-04
Supporting Reference Compounds
1
E-value
1.94623
Enoyl-acyl carrier reductase structureClick to view 3D structureEnoyl-acyl carrier reductaseQ6UCJ9Toxoplasma gondiiPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.457
Statistical Significance
1.40e-04
Supporting Reference Compounds
7
E-value
1.08989
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.313
Statistical Significance
0.1444
Supporting Reference Compounds
1245
E-value
1123.83
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.31
Statistical Significance
0.0355
Supporting Reference Compounds
425
E-value
276.676
Prostaglandin D2 receptor 2 structureClick to view 3D structureProstaglandin D2 receptor 2Q9Y5Y4HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.313
Statistical Significance
0.0059
Supporting Reference Compounds
61
E-value
45.6975
Lysine--tRNA ligase structureClick to view 3D structureLysine--tRNA ligaseQ8IDJ8Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.34
Statistical Significance
0.0105
Supporting Reference Compounds
39
E-value
81.586
Putative uncharacterized protein pk7 structureClick to view 3D structurePutative uncharacterized protein pk7O96214Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.34
Statistical Significance
0.0106
Supporting Reference Compounds
40
E-value
82.5202
Calcium-dependent protein kinase 4 structureClick to view 3D structureCalcium-dependent protein kinase 4Q8IBS5Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.34
Statistical Significance
0.015
Supporting Reference Compounds
52
E-value
117.163
Click to view 3D structureMitogen-activated protein kinaseQ25917Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.34
Statistical Significance
0.0105
Supporting Reference Compounds
38
E-value
81.586
Proline--tRNA ligase structureClick to view 3D structureProline--tRNA ligaseQ8I5R7Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.34
Statistical Significance
0.0105
Supporting Reference Compounds
39
E-value
81.9752
Click to view 3D structureCdk-related protein kinase 6O77239Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.34
Statistical Significance
0.016
Supporting Reference Compounds
43
E-value
124.403
Click to view 3D structureCalcium-dependent protein kinase 1P62344Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.34
Statistical Significance
0.0483
Supporting Reference Compounds
123
E-value
375.7
GTP-binding protein Rheb structureClick to view 3D structureGTP-binding protein RhebQ15382HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.275 Low confidence
Statistical Significance
5.00e-04
Supporting Reference Compounds
1
E-value
3.89246
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.313
Statistical Significance
0.3373
Supporting Reference Compounds
1538
E-value
2626.09
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.313
Statistical Significance
0.1756
Supporting Reference Compounds
825
E-value
1366.95
Protoporphyrinogen oxidase, mitochondrial structureClick to view 3D structureProtoporphyrinogen oxidase, mitochondrialO24164Nicotiana tabacumPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.2223
Click to view 3D structureProstaglandin D2 receptorQ13258HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.313
Statistical Significance
0.0114
Supporting Reference Compounds
81
E-value
88.6703
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available