2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid (CED0017771)

Record Information
Version1.0
Creation Date2016-06-03 11:08:08 UTC
Update Date2026-08-23 16:32:46 UTC
SynCED IDCED0017771
Secondary Accession Numbers
  • CHEM043656
Identification
Common Name2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid
ClassSmall Molecule
Description
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid (C6HF11O3) is an organic compound with an average molecular weight of 330.05 g/mol. 2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acid belongs to the alpha-halocarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound is found in or released from 14 recorded sources. These include electrical and electronic equipment such as capacitors, cell phones, batteries, wires and cables, and printed circuit boards. It is also associated with food, food processing and cookware, specifically food contact materials and food packaging. Other sources include lubricants used in energy, oil and gas or industrial manufacturing and chemical processing, as well as medical devices from the healthcare, pharmaceuticals and veterinary products sector, and synthetic textiles, carpets and rugs from the textiles, leather and furnishings sector. Recorded exposure routes for the compound include oral, touch, and inhalation. Literature support specifically identifies inhalation as an exposure route (PMC13110237 ). Regarding health effects, the compound is associated with an increase in inflammation (PMC12512164 , PMC13110237 ).
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propionic acidChEBI
FRD-908ChEBI
GenXChEBI
Hexafluoropropylene oxide dimer acidChEBI
HFPO-DAChEBI
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propionateGenerator
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoateGenerator
2,3,3,3-Tetrafluoro-2-(heptafluoropropoxy)propanoic acidMeSH
Chemical FormulaC6HF11O3
Average Molecular Mass330.053 g/mol
Monoisotopic Mass329.975 g/mol
CAS Registry Number26099-32-1
IUPAC Name2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid
Traditional Name2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoic acid
SMILESOC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChI IdentifierInChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)
InChI KeyCSEBNABAWMZWIF-UHFFFAOYSA-N
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
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
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 Solubility0.016 g/LALOGPS
logP3.54ALOGPS
logP4ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-0.77ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity35.14 m³·mol⁻¹ChemAxon
Polarizability15.05 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 Spectrumsplash10-029x-0907000000-51be34b0005a1a40d076Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01q9-0209000000-fbe148d98f15734857faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1900000000-c1909283e1cbfa7dec50Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0009000000-915092c30f17235a7000Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0109000000-e6430f13318843510b51Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-3962000000-ebef6be324264da50706Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
250.0 Log mg/kg [140:450]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
inflammationAssociated With?increaseNot AvailablePMC12512164 , PMC13110237
inflammationAssociated With?Not AvailableNot AvailablePMC12512164 , PMC10842216
hepatitisAssociated With?Not AvailableA disorder characterized by an inflammation of the liver. (NCI CTCAE)PMC13185074
hepatomegalyAssociated With?increaseNot AvailablePMC12568254
hepatomegalyAssociated With?Not AvailableNot AvailablePMC10051855
autism spectrum disorderAssociated With?Not AvailableA pervasive developmental disorder that is a spectrum of psychological conditions. The disease has_symptom widespread abnormalities of social interactions and communication, has_symptom severely restricted interests and has symptom highly repetitive behavior.PMC11311772
hepatic steatosisAssociated With?Not AvailableNot AvailablePMC13472045 , PMC7153225
Abnormality of mitochondrial metabolismAssociated With?increaseNot AvailablePMC12512164
Oxidative StressAssociated With?Not AvailableNot AvailablePMC12512164
DNA DamageAssociated With?Not AvailableNot AvailablePMC12512164
metabolic diseaseAssociated With?Not AvailableNot AvailablePMC10051855 , PMC10051855
Atypical behaviorAssociated With?Not AvailableNot AvailablePMC11311772
Body WeightAssociated With?Not AvailableNot AvailablePMC11181952
NeoplasmsAssociated With?Not AvailableNot AvailablePMC12083776
Immunosuppression TherapyAssociated With?Not AvailableNot AvailablePMC10361455
FerroptosisAssociated With?Not AvailableNot AvailablePMC12512164
Exposure Sources
Source IDSourceSectorReference
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementPMC13030358
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000013Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.Agriculture & land managementPMC12810246 , PMC11562953
CEDs000018Indoor dust?Indoor dust is a complex mixture of particles that accumulates in indoor environments, consisting of materials such as skin flakes, hair, textile fibers, and particles from outdoor sources.Air, dust & atmospheric transportPMC9731146
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsPMC13178074 , PMC9653090
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsPMC10702929 , PMC10702929
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyPMC11948467 , PMC12070405
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyPMC12194177 , PMC10907290
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyPMC12194177
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000462Landfill leachate?Landfill leachate is a liquid that forms when rainwater or moisture percolates through waste materials in a landfill, dissolving various soluble substances and contaminants.Waste management, landfill & incinerationPMC12759220
CEDs000464Leachate?Leachate is a liquid that forms when water percolates through waste material, dissolving soluble compounds and carrying various contaminants.Waste management, landfill & incinerationPMC11436832 , PMC11618979
CEDs000479Effluent?Effluent refers to liquid waste or sewage that is discharged into the environment, typically resulting from industrial processes, municipal wastewater treatment, or agricultural runoff.Wastewater, sanitation & biosolidsPMC10501197
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
CEDs000494Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.Food, food processing & cookwareNot 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 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
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
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
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
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
CEDs00745Corn OilAgriculture & land managementPMC12512164
CEDs01143DietFood, food processing & cookwarePMC12389976
CEDs01144FoodFood, food processing & cookwarePMC6644158
CEDs01146Food PelletsFood, food processing & cookwarePMC12823842
CEDs01147BeerFood, food processing & cookwarePMC12060270 , PMC12060270
CEDs01201DietsFood, food processing & cookwarePMC12823842
CEDs01214BeersFood, food processing & cookwarePMC12060270
CEDs01263Food SourcesFood, food processing & cookwarePMC13185074
CEDs01809Packaging MaterialsPackagingPMC12946228
CEDs02219Private Well WaterDrinking water & water supplyPMC11622232 , PMC12369001
CEDs02220Drinking Water SourcesDrinking water & water supplyPMC10306397
CEDs02221Finished WaterDrinking water & water supplyPMC12593338
CEDs02222Finished Drinking WaterDrinking water & water supplyPMC13288242
CEDs02227Raw WaterDrinking water & water supplyPMC12060270
CEDs02229Water SupplyDrinking water & water supplyPMC12194177 , PMC13036803
CEDs02243Drinking Water SystemsDrinking water & water supplyPMC13288242
CEDs02247Drinking Water WellsDrinking water & water supplyPMC6660104
CEDs02255WaterAquatic systems & sedimentsPMC12063172 , PMC10702929
CEDs02257WatersAquatic systems & sedimentsPMC10702929 , PMC13288242
CEDs02260Aquatic SystemsAquatic systems & sedimentsPMC12845872
CEDs02261Sea WaterAquatic systems & sedimentsPMC7733389 , PMC11626057
CEDs02264SedimentAquatic systems & sedimentsPMC10702929 , PMC10702929
CEDs02265River WaterAquatic systems & sedimentsPMC10398537
CEDs02270RiverAquatic systems & sedimentsPMC13178074 , PMC12568254
CEDs02276Aquatic EnvironmentAquatic systems & sedimentsPMC10702929
CEDs02277Freshwater SystemsAquatic systems & sedimentsPMC12737211
CEDs02278Sediment SurfaceAquatic systems & sedimentsPMC12568254
CEDs02280OceanAquatic systems & sedimentsPMC12749449
CEDs02293Fresh WaterAquatic systems & sedimentsPMC10702929
CEDs02377Natural WaterAquatic systems & sedimentsPMC11971368
CEDs02397PondAquatic systems & sedimentsPMC13030358 , PMC13030358
CEDs02417Freshwater FishAquatic systems & sedimentsPMC13307121
CEDs02486Cape Fear RiverAquatic systems & sedimentsPMC6660104 , PMC10790670
CEDs02589AirAir, dust & atmospheric transportPMC12355948 , PMC6660104
CEDs02591AtmosphereAir, dust & atmospheric transportPMC9731146 , PMC9731146
CEDs02592PM2.5Air, dust & atmospheric transportPMC11291370
CEDs02594Air EmissionsAir, dust & atmospheric transportPMC8583519
CEDs02611RainwaterAir, dust & atmospheric transportPMC8915888
CEDs02928Household ProductsHousehold itemsPMC9731146
CEDs02942Non-stick CoatingsHousehold itemsPMC12512164
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC10702929 , PMC8915888
CEDs03018Municipal WastewaterWastewater, sanitation & biosolidsPMC11650586
CEDs03043WWTPsWastewater, sanitation & biosolidsPMC11650586
CEDs03099Wastewater DischargeWastewater, sanitation & biosolidsPMC8583519
CEDs03135Biosolids-amended SoilsWastewater, sanitation & biosolidsPMC10922530
CEDs03163Wastewater DischargesWastewater, sanitation & biosolidsPMC8583519
CEDs03169Consumer ProductsHousehold cleaning & consumer productsPMC8197233 , PMC12946228
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansKnownNot Available
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansKnownNot Available
Inward rectifier potassium channel 2 structureClick to view 3D structureInward rectifier potassium channel 2P35561Mus musculusPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.214 Low confidence
Statistical Significance
0.0434
Supporting Reference Compounds
1
E-value
337.943
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.179 Low confidence
Statistical Significance
0.3316
Supporting Reference Compounds
40
E-value
2581.25
Liver carboxylesterase structureClick to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.179 Low confidence
Statistical Significance
0.1388
Supporting Reference Compounds
20
E-value
1080.31
Acylcarnitine hydrolase structureClick to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.179 Low confidence
Statistical Significance
0.0098
Supporting Reference Compounds
2
E-value
75.9808
Phosphoglycerate kinase structureClick to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.162 Low confidence
Statistical Significance
9.20e-04
Supporting Reference Compounds
1
E-value
7.16213
Inositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2 structureClick to view 3D structureInositol hexakisphosphate and diphosphoinositol-pentakisphosphate kinase 2O43314HumansPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.16 Low confidence
Statistical Significance
0.0033
Supporting Reference Compounds
1
E-value
25.5345
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.179 Low confidence
Statistical Significance
0.0108
Supporting Reference Compounds
4
E-value
83.9993
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.167 Low confidence
Statistical Significance
0.4262
Supporting Reference Compounds
55
E-value
3317.86
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.159
Applicability Domain
0.167 Low confidence
Statistical Significance
0.8723
Supporting Reference Compounds
106
E-value
6790.63
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.167 Low confidence
Statistical Significance
0.0117
Supporting Reference Compounds
2
E-value
91.3171
Sphingosine 1-phosphate receptor 5 structureClick to view 3D structureSphingosine 1-phosphate receptor 5Q9H228HumansPredicted (SEA)
Prediction Confidence Score
0.155
Applicability Domain
0.17 Low confidence
Statistical Significance
0.7696
Supporting Reference Compounds
49
E-value
5991.04
Histone deacetylase-like amidohydrolase structureClick to view 3D structureHistone deacetylase-like amidohydrolaseQ70I53Alcaligenes sp. (strain DSM 11172)Predicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.19 Low confidence
Statistical Significance
0.201
Supporting Reference Compounds
11
E-value
1564.61
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)
Prediction Confidence Score
0.153
Applicability Domain
0.17 Low confidence
Statistical Significance
0.6701
Supporting Reference Compounds
46
E-value
5216.44
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.152
Applicability Domain
0.159 Low confidence
Statistical Significance
0.8949
Supporting Reference Compounds
127
E-value
6966.57
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.159 Low confidence
Statistical Significance
0.9492
Supporting Reference Compounds
192
E-value
7389.53
Click to view 3D structureLiver carboxylesterase B-1Q63010Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.159 Low confidence
Statistical Significance
0.0124
Supporting Reference Compounds
6
E-value
96.2995
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansKnownNot Available
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9527
Supporting Reference Compounds
226
E-value
7416.38
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9529
Supporting Reference Compounds
227
E-value
7418.41
Sphingosine 1-phosphate receptor 1 structureClick to view 3D structureSphingosine 1-phosphate receptor 1P21453HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9578
Supporting Reference Compounds
126
E-value
7456.71
Sphingosine 1-phosphate receptor 4 structureClick to view 3D structureSphingosine 1-phosphate receptor 4O95977HumansPredicted (SEA)
Prediction Confidence Score
0.146
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9321
Supporting Reference Compounds
117
E-value
7256.72
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.145
Applicability Domain
0.185 Low confidence
Statistical Significance
0.9828
Supporting Reference Compounds
472
E-value
7650.94
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.145
Applicability Domain
0.185 Low confidence
Statistical Significance
0.9741
Supporting Reference Compounds
407
E-value
7583.21
Sphingosine 1-phosphate receptor 2 structureClick to view 3D structureSphingosine 1-phosphate receptor 2O95136HumansPredicted (SEA)
Prediction Confidence Score
0.144
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9219
Supporting Reference Compounds
79
E-value
7177.15
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.0096
Supporting Reference Compounds
1
E-value
74.5017
Click to view 3D structureACCaseH9BT73Alopecurus japonicusPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.143 Low confidence
Statistical Significance
0.3126
Supporting Reference Compounds
1
E-value
2433.72
Folate receptor beta structureClick to view 3D structureFolate receptor betaP14207HumansKnownNot Available
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 LinkFRD-903
Chemspider IDNot Available
ChEBI ID143205
PubChem Compound ID114481
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available