α,α,α,β,β,β-hexafluoro-m-xylene (CED0086689)

Record Information
Version1.0
Creation Date2016-06-03 13:00:07 UTC
Update Date2026-08-24 19:37:10 UTC
SynCED IDCED0086689
Secondary Accession Numbers
  • CHEM045263
Identification
Common Nameα,α,α,β,β,β-hexafluoro-m-xylene
ClassSmall Molecule
Description
α,α,α,β,β,β-hexafluoro-m-xylene is an organic compound with the formula C8H4F6 and an average molecular weight of 214.11 g/mol. α,α,α,β,β,β-hexafluoro-m-xylene belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This compound is classified under the superclass of benzenoids. It has been found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC8H4F6
Average Molecular Mass214.110 g/mol
Monoisotopic Mass214.022 g/mol
CAS Registry Number402-31-3
IUPAC Name1,3-bis(trifluoromethyl)benzene
Traditional Name1,3-bis(trifluoromethyl)benzene
SMILESFC(F)(F)C1=CC(=CC=C1)C(F)(F)F
InChI IdentifierInChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
InChI KeySJBBXFLOLUTGCW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • Hydrofluorocarbon
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.096 g/LALOGPS
logP3.7ALOGPS
logP3.73ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.01 m³·mol⁻¹ChemAxon
Polarizability13.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0090000000-bf828b19ebdbcb3ef34fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0190000000-4e72815f2840fae33bd3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-0900000000-837902f65f4c06b8be6cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-ce4c87d0095eca0e9bfaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-ce4c87d0095eca0e9bfaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0090000000-dd30cf1818ff4ef7fad6Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2450.0 Log mg/kg [1400:4400]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot 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
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot 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
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot Available
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 processingNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot 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
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 managementNot 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
CEDs000665Fire Extinguishers?Fire extinguishers contain various synthetic chemicals designed to suppress flames and prevent the spread of fire.Fire suppression systems & agentsNot Available
CEDs000670Solid Fire Fighting Substances?Solid fire fighting substances, such as certain types of dry chemical powders, are used in fire suppression applications to extinguish flames and prevent fire spread.Fire suppression systems & agentsNot Available
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 & AerospaceNot 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
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
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
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
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
Click to view 3D structureTelomerase reverse transcriptaseQ673L6Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.438
Applicability Domain
0.438
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structureHeme ligaseQ8IL04Plasmodium falciparum (isolate 3D7)Predicted (SEA)
Prediction Confidence Score
0.35
Applicability Domain
0.35
Statistical Significance
2.60e-04
Supporting Reference Compounds
1
E-value
2.02408
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.389
Statistical Significance
0.0465
Supporting Reference Compounds
967
E-value
362.388
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.467
Statistical Significance
0.0372
Supporting Reference Compounds
823
E-value
289.599
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.467
Statistical Significance
0.0353
Supporting Reference Compounds
541
E-value
274.73
Mitogen-activated protein kinase kinase kinase kinase 4 structureClick to view 3D structureMitogen-activated protein kinase kinase kinase kinase 4O95819HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.341
Statistical Significance
0.0606
Supporting Reference Compounds
714
E-value
472.078
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.467
Statistical Significance
0.04
Supporting Reference Compounds
528
E-value
311.163
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.314
Applicability Domain
0.467
Statistical Significance
0.0478
Supporting Reference Compounds
562
E-value
371.808
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.333
Statistical Significance
0.1016
Supporting Reference Compounds
1130
E-value
790.87
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.483
Statistical Significance
0.0349
Supporting Reference Compounds
472
E-value
272.005
Cell division protein FtsZ structureClick to view 3D structureCell division protein FtsZP17865Bacillus subtilis (strain 168)Predicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.311
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Fibroblast growth factor receptor 1 structureClick to view 3D structureFibroblast growth factor receptor 1P11362HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.333
Statistical Significance
0.0879
Supporting Reference Compounds
1010
E-value
683.983
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.467
Statistical Significance
0.0129
Supporting Reference Compounds
154
E-value
100.737
Cyclin-dependent kinase 8 structureClick to view 3D structureCyclin-dependent kinase 8P49336HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.333
Statistical Significance
0.0405
Supporting Reference Compounds
367
E-value
315.523
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.31
Applicability Domain
0.333
Statistical Significance
0.1095
Supporting Reference Compounds
1301
E-value
852.76
Serine/threonine-protein kinase pim-2 structureClick to view 3D structureSerine/threonine-protein kinase pim-2Q9P1W9HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.389
Statistical Significance
0.0553
Supporting Reference Compounds
525
E-value
430.506
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.333
Statistical Significance
0.0897
Supporting Reference Compounds
927
E-value
698.385
Tyrosine-protein kinase BTK structureClick to view 3D structureTyrosine-protein kinase BTKQ06187HumansPredicted (SEA)
Prediction Confidence Score
0.306
Applicability Domain
0.333
Statistical Significance
0.0929
Supporting Reference Compounds
798
E-value
722.986
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.333
Statistical Significance
0.0821
Supporting Reference Compounds
754
E-value
639.298
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.333
Statistical Significance
0.107
Supporting Reference Compounds
961
E-value
832.753
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.333
Statistical Significance
0.0732
Supporting Reference Compounds
615
E-value
569.778
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.333
Statistical Significance
0.089
Supporting Reference Compounds
782
E-value
692.625
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.333
Statistical Significance
0.0796
Supporting Reference Compounds
728
E-value
619.913
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.333
Statistical Significance
0.0831
Supporting Reference Compounds
707
E-value
647.083
ALK tyrosine kinase receptor structureClick to view 3D structureALK tyrosine kinase receptorQ9UM73HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.333
Statistical Significance
0.0798
Supporting Reference Compounds
708
E-value
621.393
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 ID223106
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available