6-(2,2,2-trichloroacetyl)cyclohex-3-ene-1-carboxylic acid (CED0316296)

Record Information
Version1.0
Creation Date2026-09-01 17:31:09 UTC
Update Date2026-09-01 17:31:09 UTC
SynCED IDCED0316296
Secondary Accession Numbers
  • CHEM362269
Identification
Common Name6-(2,2,2-trichloroacetyl)cyclohex-3-ene-1-carboxylic acid
ClassSmall Molecule
Description
6-(2,2,2-trichloroacetyl)cyclohex-3-ene-1-carboxylic acid is a chemical compound with the formula C9H9Cl3O3. It has an average molecular weight of 271.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9Cl3O3
Average Molecular MassNot Available
Monoisotopic Mass269.962 g/mol
CAS Registry Number73839-57-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1C=CCC(C1C(=O)C(Cl)(Cl)Cl)C(=O)O
InChI IdentifierInChI=1S/C9H9Cl3O3/c10-9(11,12)7(13)5-3-1-2-4-6(5)8(14)15/h1-2,5-6H,3-4H2,(H,14,15)
InChI KeyIWQXJQXUCSQFEC-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
735.0 Log mg/kg [410:1300]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
No Sources linked to this compound
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Chromodomain-helicase-DNA-binding protein 1-like structureClick to view 3D structureChromodomain-helicase-DNA-binding protein 1-likeQ86WJ1HumansPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.283 Low confidence
Statistical Significance
6.20e-04
Supporting Reference Compounds
1
E-value
4.82665
Kynurenine 3-monooxygenase structureClick to view 3D structureKynurenine 3-monooxygenaseP38169Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.268 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
1
E-value
6.46149
Tyrosine-protein phosphatase non-receptor type 7 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 7P35236HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0882
Supporting Reference Compounds
130
E-value
686.552
Heat shock 70 kDa protein 1A structureClick to view 3D structureHeat shock 70 kDa protein 1AP0DMV8HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.239 Low confidence
Statistical Significance
4.20e-04
Supporting Reference Compounds
19
E-value
3.26967
Metabotropic glutamate receptor 8 structureClick to view 3D structureMetabotropic glutamate receptor 8O00222HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0189
Supporting Reference Compounds
48
E-value
147.135
Dual specificity protein phosphatase 6 structureClick to view 3D structureDual specificity protein phosphatase 6Q64346Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.231 Low confidence
Statistical Significance
0.0226
Supporting Reference Compounds
53
E-value
176.328
Protein Tat structureClick to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.224 Low confidence
Statistical Significance
0.0851
Supporting Reference Compounds
108
E-value
662.263
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0699
Supporting Reference Compounds
38
E-value
543.855
SH3 and multiple ankyrin repeat domains protein 3 structureClick to view 3D structureSH3 and multiple ankyrin repeat domains protein 3Q4ACU6Mus musculusPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.211 Low confidence
Statistical Significance
3.60e-04
Supporting Reference Compounds
1
E-value
2.80257
Click to view 3D structureFumarate hydratase, mitochondrialP10173Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.207 Low confidence
Statistical Significance
1.00e-04
Supporting Reference Compounds
1
E-value
0.778492
Metabotropic glutamate receptor 2 structureClick to view 3D structureMetabotropic glutamate receptor 2Q14416HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.257 Low confidence
Statistical Significance
0.1887
Supporting Reference Compounds
85
E-value
1469.17
Metabotropic glutamate receptor 3 structureClick to view 3D structureMetabotropic glutamate receptor 3Q14832HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.257 Low confidence
Statistical Significance
0.1029
Supporting Reference Compounds
40
E-value
800.835
Click to view 3D structureMetabotropic glutamate receptor 8P70579Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0628
Supporting Reference Compounds
28
E-value
488.893
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.257 Low confidence
Statistical Significance
0.1926
Supporting Reference Compounds
53
E-value
1499.77
Metabotropic glutamate receptor 3 structureClick to view 3D structureMetabotropic glutamate receptor 3P31422Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.257 Low confidence
Statistical Significance
0.0992
Supporting Reference Compounds
39
E-value
772.498
Nuclear receptor subfamily 4immunitygroup A member 1 structureClick to view 3D structureNuclear receptor subfamily 4immunitygroup A member 1P22736HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.245 Low confidence
Statistical Significance
0.1397
Supporting Reference Compounds
39
E-value
1087.24
Glutamate receptor ionotropic, kainate 4 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 4Q01812Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.205 Low confidence
Statistical Significance
1.60e-04
Supporting Reference Compounds
2
E-value
1.24559
Metabotropic glutamate receptor 5 structureClick to view 3D structureMetabotropic glutamate receptor 5P41594HumansPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.257 Low confidence
Statistical Significance
0.3534
Supporting Reference Compounds
89
E-value
2751.11
Click to view 3D structureMetabotropic glutamate receptor 6O15303HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.257 Low confidence
Statistical Significance
0.1496
Supporting Reference Compounds
39
E-value
1164.47
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.257 Low confidence
Statistical Significance
0.041
Supporting Reference Compounds
24
E-value
318.87
Eukaryotic translation initiation factor 4E structureClick to view 3D structureEukaryotic translation initiation factor 4EP63073Mus musculusPredicted (SEA)
Prediction Confidence Score
0.185
Applicability Domain
0.22 Low confidence
Statistical Significance
0.0251
Supporting Reference Compounds
23
E-value
195.168
Glutamate receptor 3 structureClick to view 3D structureGlutamate receptor 3P19492Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.25 Low confidence
Statistical Significance
0.033
Supporting Reference Compounds
30
E-value
256.902
Glutamate receptor ionotropic, kainate 2 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 2P42260Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0068
Supporting Reference Compounds
18
E-value
52.7818
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.182
Applicability Domain
0.22 Low confidence
Statistical Significance
0.6942
Supporting Reference Compounds
343
E-value
5404.37
Glutamate receptor 4 structureClick to view 3D structureGlutamate receptor 4P19493Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.205 Low confidence
Statistical Significance
0.025
Supporting Reference Compounds
25
E-value
195.012
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available