Suprofen (CED0012298)

Record Information
Version1.0
Creation Date2016-05-22 05:10:10 UTC
Update Date2026-08-19 04:53:03 UTC
SynCED IDCED0012298
Secondary Accession Numbers
  • CHEM018341
Identification
Common NameSuprofen
ClassSmall Molecule
Description
Suprofen is an organic compound with the formula C14H12O3S and an average molecular weight of 260.31 g/mol. Suprofen belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound is identified as an inhibitor of two protein targets: Prostaglandin G/H synthase 1 (PTGS1) and Prostaglandin G/H synthase 2 (PTGS2). It is found in or released from eight recorded sources across various sectors. These include antiinflammatory and antirheumatic products within the healthcare, pharmaceuticals, and veterinary products category, and food preservation within food, food processing, and cookware. Additionally, it is associated with electrical and electronic equipment, specifically X-ray tubes and electrically stimulated smoking devices. It is also found in household cleaning and consumer products, including soap detergents, bleaching agents, perfumes within detergents and soaps, and tobacco smoke filters. The recorded exposure route for suprofen is ophthalmic.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
(+-)-2-(p-(2-Thenoyl)phenyl)propionic acidChEBI
2-(4-(2-Thenoyl)phenyl)propionsaeureChEBI
2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acidChEBI
4-(2-Thenoyl)hydratropsaeureChEBI
alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetic acidChEBI
p-2-Thenoylhydratropic acidChEBI
PROFENALChEBI
SuprofeneChEBI
SuprofenumChEBI
SUTOPROFENChEBI
(+-)-2-(p-(2-Thenoyl)phenyl)propionateGenerator
2-[4-(Thiophene-2-carbonyl)-phenyl]-propionateGenerator
a-Methyl-4-(2-thienylcarbonyl)benzeneacetateGenerator
a-Methyl-4-(2-thienylcarbonyl)benzeneacetic acidGenerator
alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetateGenerator
Α-methyl-4-(2-thienylcarbonyl)benzeneacetateGenerator
Α-methyl-4-(2-thienylcarbonyl)benzeneacetic acidGenerator
p-2-ThenoylhydratropateGenerator
Chemical FormulaC14H12O3S
Average Molecular Mass260.308 g/mol
Monoisotopic Mass260.051 g/mol
CAS Registry Number40828-46-4
IUPAC Name2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
Traditional Namesuprofen
SMILESCC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
InChI IdentifierInChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)
InChI KeyMDKGKXOCJGEUJW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative Parents
Substituents
  • Aryl-phenylketone
  • 2-phenylpropanoic-acid
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Monoterpenoid
  • Benzoyl
  • Thiophene carboxylic acid or derivatives
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Thiophene
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.042 g/LALOGPS
logP3.16ALOGPS
logP3.53ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity69.41 m³·mol⁻¹ChemAxon
Polarizability26.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-03yi-3950000000-2beb7651624021d3b69cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-044r-9641000000-c830643d9eb20837ed21Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-2790000000-0cf8f983c8b216c951b3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-2790000000-0cf8f983c8b216c951b3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0190000000-b385b916f83fe63a391fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00pl-0980000000-8949c56f6ad00845d44fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f89-2910000000-beb45e1bbb9ee6cfb6d1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0090000000-e899cf6b283f80af4b28Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-067i-3290000000-1cda8cbaaa37e5e208a1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9200000000-a847e351fd4eaab35709Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0190000000-673fb127704f6bfbfd7eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0920000000-ede0582b439b3c346678Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03e9-1900000000-5ea28866f36feffd9e6dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-066r-0090000000-70f319866d1a58df3003Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-4590000000-a54a62a0721f1193bafcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0019-4900000000-fb0e7b4c457b4f9dba0bNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
233.0 Log mg/kg [130:410]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
CEDs000363Antiinflammatory and antirheumatic products?Anti-inflammatory and antirheumatic products are synthetic chemicals commonly used to alleviate pain, reduce inflammation, and manage conditions such as arthritis.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000540X Ray Tubes?X-ray tubes are devices used to produce X-rays for various applications, including medical imaging and industrial inspections.Electrical & Electronic EquipmentNot Available
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 & cookwareNot Available
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsNot 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
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.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
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000612Body Washing Or Cleaning Implements?Body washing or cleaning implements, such as synthetic sponges, loofahs, and washcloths, can be sources of synthetic chemical contamination due to the materials used in their production.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot 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
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.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
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.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
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot 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
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
CEDs000726Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.Paper, pulp & fiber productsNot 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
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
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
3 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.319
Applicability Domain
0.463
Statistical Significance
0.0914
Supporting Reference Compounds
1301
E-value
711.542
Solute carrier family 22 member 6 structureClick to view 3D structureSolute carrier family 22 member 6O35956Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.463
Statistical Significance
9.00e-05
Supporting Reference Compounds
9
E-value
0.700643
Click to view 3D structureProstaglandin G/H synthase 1Q63921Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.37
Statistical Significance
1.50e-04
Supporting Reference Compounds
7
E-value
1.16774
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.462
Statistical Significance
0.002
Supporting Reference Compounds
43
E-value
15.492
Short transient receptor potential channel 4 structureClick to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.289
Applicability Domain
0.34
Statistical Significance
0.0106
Supporting Reference Compounds
128
E-value
82.4423
Click to view 3D structureChaperone protein dnaKC3TRK2Escherichia coliPredicted (SEA)
Prediction Confidence Score
0.288
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.5995
Fatty acid-binding protein, liver structureClick to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.37
Statistical Significance
4.40e-04
Supporting Reference Compounds
13
E-value
3.42537
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.353
Statistical Significance
0.1678
Supporting Reference Compounds
553
E-value
1306.47
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.37
Statistical Significance
0.0153
Supporting Reference Compounds
84
E-value
119.499
Click to view 3D structureSolute carrier family 22 member 7Q5RLM2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.463
Statistical Significance
7.00e-05
Supporting Reference Compounds
2
E-value
0.544945
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.375
Statistical Significance
0.1093
Supporting Reference Compounds
506
E-value
851.203
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.296 Low confidence
Statistical Significance
0.0504
Supporting Reference Compounds
118
E-value
392.282
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.341
Statistical Significance
0.0899
Supporting Reference Compounds
185
E-value
699.709
Tyrosine-protein kinase ABL1 structureClick to view 3D structureTyrosine-protein kinase ABL1P00519HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.375
Statistical Significance
0.3018
Supporting Reference Compounds
927
E-value
2349.18
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.292 Low confidence
Statistical Significance
0.1321
Supporting Reference Compounds
400
E-value
1028.47
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.37
Statistical Significance
0.0136
Supporting Reference Compounds
49
E-value
105.875
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.551
Applicability Domain
1.0
Statistical Significance
9.00e-05
Supporting Reference Compounds
136
E-value
0.700643
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.551
Applicability Domain
1.0
Statistical Significance
3.40e-04
Supporting Reference Compounds
201
E-value
2.64687
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.422
Applicability Domain
0.463
Statistical Significance
8.50e-04
Supporting Reference Compounds
106
E-value
6.61718
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.421
Applicability Domain
1.0
Statistical Significance
0.0131
Supporting Reference Compounds
1245
E-value
101.671
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
0.463
Statistical Significance
2.20e-04
Supporting Reference Compounds
50
E-value
1.71268
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)
Prediction Confidence Score
0.373
Applicability Domain
0.462
Statistical Significance
0.0012
Supporting Reference Compounds
57
E-value
9.41976
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
0.463
Statistical Significance
1.70e-04
Supporting Reference Compounds
26
E-value
1.32344
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
0.37
Statistical Significance
0.0017
Supporting Reference Compounds
40
E-value
13.0787
Click to view 3D structure5-hydroxytryptamine receptor 2AP35363Mus musculusPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
1.0
Statistical Significance
0.001
Supporting Reference Compounds
47
E-value
7.86277
Concentrations
Not Available
External Links
DrugBank IDDB00870
HMDB IDHMDB0015008
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSuprofen
Chemspider ID5166
ChEBI ID9362
PubChem Compound ID5359
Kegg Compound IDC07320
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available