4,5,5-trifluoropent-4-enoic acid (CED0046497)

Record Information
Version1.0
Creation Date2026-08-22 23:29:34 UTC
Update Date2026-08-22 23:29:34 UTC
SynCED IDCED0046497
Secondary Accession Numbers
  • CHEM223501
Identification
Common Name4,5,5-trifluoropent-4-enoic acid
ClassSmall Molecule
Description
4,5,5-trifluoropent-4-enoic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C5H5F3O2 and an average molecular weight of 154.09 g/mol. It is further classified under the superclass of lipids and lipid-like molecules.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC5H5F3O2
Average Molecular Mass154.090 g/mol
Monoisotopic Mass154.024 g/mol
CAS Registry Number110003-22-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C5H5F3O2/c6-3(5(7)8)1-2-4(9)10/h1-2H2,(H,9,10)
InChI KeyYWHZHTHRRXAUFQ-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
846.0 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
CEDs000484Activated sludge?Activated sludge refers to a mixture of microorganisms and organic matter used in the biological treatment of wastewater.Wastewater, sanitation & biosolidsPMC10601079
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
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.391
Statistical Significance
4.50e-04
Supporting Reference Compounds
35
E-value
3.50322
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.391
Statistical Significance
3.00e-05
Supporting Reference Compounds
14
E-value
0.233548
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.348
Applicability Domain
0.348
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.563
Statistical Significance
0.001
Supporting Reference Compounds
41
E-value
8.01847
Click to view 3D structureSuccinate receptor 1Q99MT6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.563
Statistical Significance
2.00e-05
Supporting Reference Compounds
2
E-value
0.155698
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.32
Statistical Significance
0.0123
Supporting Reference Compounds
197
E-value
96.1438
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.32
Statistical Significance
0.0161
Supporting Reference Compounds
127
E-value
125.259
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.391
Statistical Significance
0.0015
Supporting Reference Compounds
45
E-value
11.5995
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.32
Statistical Significance
0.0158
Supporting Reference Compounds
89
E-value
123.08
Click to view 3D structureN-acetylaspartylglutamate synthase AQ8IXN7HumansPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.276 Low confidence
Statistical Significance
0.0013
Supporting Reference Compounds
1
E-value
10.2761
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.429
Statistical Significance
1.30e-04
Supporting Reference Compounds
9
E-value
1.01204
4-aminobutyrate aminotransferase, mitochondrial structureClick to view 3D structure4-aminobutyrate aminotransferase, mitochondrialP80147Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.333
Statistical Significance
3.00e-05
Supporting Reference Compounds
2
E-value
0.233548
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.32
Statistical Significance
0.0552
Supporting Reference Compounds
192
E-value
429.416
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.32
Statistical Significance
0.0244
Supporting Reference Compounds
56
E-value
189.641
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
0.258
Applicability Domain
0.32
Statistical Significance
0.0043
Supporting Reference Compounds
21
E-value
33.8644
Beta-lactamase VIM-1 structureClick to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.25 Low confidence
Statistical Significance
2.20e-04
Supporting Reference Compounds
1
E-value
1.71268
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.32
Statistical Significance
0.0885
Supporting Reference Compounds
149
E-value
688.966
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.237
Applicability Domain
0.308
Statistical Significance
0.0268
Supporting Reference Compounds
53
E-value
208.402
Gamma-glutamyl hydrolase structureClick to view 3D structureGamma-glutamyl hydrolaseQ92820HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.235 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.6236
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.32
Statistical Significance
0.0636
Supporting Reference Compounds
63
E-value
495.355
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.32
Statistical Significance
0.0079
Supporting Reference Compounds
19
E-value
61.1895
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.308
Statistical Significance
0.0012
Supporting Reference Compounds
2
E-value
9.34191
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
5.50e-04
Supporting Reference Compounds
1
E-value
4.28171
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.229 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
1
E-value
7.94062
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)
Prediction Confidence Score
0.225
Applicability Domain
0.391
Statistical Significance
0.043
Supporting Reference Compounds
39
E-value
334.44
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available