Celecoxib (CED0001657)

Record Information
Version1.0
Creation Date2014-09-11 05:15:54 UTC
Update Date2026-08-19 18:34:38 UTC
SynCED IDCED0001657
Secondary Accession Numbers
  • CHEM003728
  • T3D4771
Identification
Common NameCelecoxib
ClassSmall Molecule
Description
Celecoxib is an exogenous organic compound with the formula C17H14F3N3O2S and an average molecular weight of 381.37 g/mol. It exists as a solid at room temperature. Celecoxib belongs to the pyrazoles, a subclass of azoles within the organic compounds. The compound acts as an inhibitor of Nuclear receptor subfamily 1 group I member 2 (NR1I2) and targets the Vitamin D3 receptor (VDR), Cytochrome P450 2C9 (CYP2C9), and Estrogen receptor beta (ESR2), among eight other proteins. It is used in the treatment of pain (PMC12684957 ), fever (PMC7470770 , PMC8332605 ), ovarian cancer (PMC8072532 ), arthritis (PMC11226812 , PMC13029672 ), and inflammation (PMC8332605 ). Additionally, it has therapeutic effects on inflammation (PMC12684957 ), pain (PMC12684957 ), fatigue (PMC5013212 ), and skin cancer (PMC2935905 ). However, the compound is associated with bleeding (PMC11226812 ) and an increase in stroke (PMC11226812 ). Celecoxib is found in or released from 25 recorded sources, including healthcare, pharmaceuticals and veterinary products such as analgesics, antiinflammatory and antirheumatic products, antineoplastic agents, and calcium channel blockers. Other sources include indoor air, food processing and cookware (preparation of wort, food preservation, and fermentation processes for beer), household cleaning and consumer products (bleaching agents, perfumes within detergents and soaps, and smoking requisites), and electrical and electronic equipment (conductors, electrodes, and hybrid capacitors). Recorded exposure routes include oral, topical, and inhalation.
Contaminant Type
  • Amide
  • Drug
  • Food Toxin
  • Human Neurotoxin
  • Metabolite
  • Organic Compound
  • Organofluoride
  • Synthetic Compound
Chemical Structure
Synonyms
ValueSource
CelebrexChEBI
CelecoxibumChEBI
p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulfonamideChEBI
OnsenalKegg
p-(5-p-Tolyl-3-(trifluoromethyl)pyrazol-1-yl)benzenesulphonamideGenerator
CelocoxibHMDB
4-(5-(4-Methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamideHMDB
Chemical FormulaC17H14F3N3O2S
Average Molecular Mass381.372 g/mol
Monoisotopic Mass381.076 g/mol
CAS Registry Number169590-42-5
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
Traditional Namecelecoxib
SMILESCC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F
InChI IdentifierInChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChI KeyRZEKVGVHFLEQIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Toluene
  • Monocyclic benzene moiety
  • Organosulfonic acid amide
  • Benzenoid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Azacycle
  • Organic oxide
  • Alkyl halide
  • Alkyl fluoride
  • Organopnictogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point158°C
Boiling PointNot Available
SolubilityVery low water solubility (3.3 mg/L)
Predicted Properties
PropertyValueSource
Water Solubility0.005 g/LALOGPS
logP3.99ALOGPS
logP4.01ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)10.7ChemAxon
pKa (Strongest Basic)-0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.98 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.23 m³·mol⁻¹ChemAxon
Polarizability35.2 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0uy0-0729000000-75ddea9acd30a029b25bNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0aou-3960000000-2bd7d8539498dde5c2f5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0029000000-1a5ed66ff895eeb127ceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0129000000-a967b7f9e88a461e3db4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01q9-2598000000-f71f4f9eb7c83ddf79f4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0029000000-13ff69b3abd31dde6baeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9100000000-9a8cd0b75d276f108651Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0009000000-41eaecd214cbc50e645eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0009000000-f2376e3bc87d5951988cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-02vi-9100000000-3b8e53549d02c7db5cbaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-9220000000-e1d41283ce6235c1de0dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0gx0-0059000000-9e48db23da1b4b859e68Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0009000000-25406fbf853a86a41e2fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-016r-7292000000-0c298e1f9b51823232c7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0009000000-57c7836793a5363fda3dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-017j-0198000000-927a7c09840b934e4ceaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0009000000-e3bce1b4f36e339f9f39Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0293000000-c8b94b6bd1da23395b78Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0009000000-72b8641321f8f9f0f2b3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0490000000-0b6fde7d96dea087de34Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-016r-8292000000-c913cc6bc3b2c8e470beNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0490000000-5319cfe9d2a6f759b0f5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0009000000-3cc12dc7778c26ffd2e3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0019000000-0e58c5a12f13da2c2117Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0029000000-79525e24a78b17821788Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-23d25f88a0e277e47c54Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-a933645e1cf7fb8edf4fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ufr-3289000000-7c03de47cb9bd124fa0cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-9d1a9c471dc123cee735Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-bdb3f0787c9e831e7530Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9125000000-ad5803f68fece8f76b2aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-702e4e7cfe0e02fcb894Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-4009000000-694211df414643d3cd91Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fvi-9003000000-3d6c3f5b71f9e7f65220Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-f40658e185bf4acfbd6eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-aa354d25068227fbd688Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-1397000000-c8111d166084922675ccNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
742.0 Log mg/kg [420:1300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityThe mechanism of action of celecoxib is believed to be due to inhibition of prostaglandin synthesis. Unlike most NSAIDs, which inhibit both types of cyclooxygenases (COX-1 and COX-2), celecoxib is a selective noncompetitive inhibitor of cyclooxygenase-2 (COX-2) enzyme. It binds with its polar sulfonamide side chain to a hydrophilic side pocket region close to the active COX-2 binding site. Both COX-1 and COX-2 catalyze the conversion of arachidonic acid to prostaglandin (PG) H2, the precursor of PGs and thromboxane.
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk LevelNot Available
SymptomsSymptoms of overdose include breathing difficulties, coma, drowsiness, gastrointestinal bleeding, high blood pressure, kidney failure, nausea, sluggishness, stomach pain, and vomiting.
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
arthritisNot AvailableNot AvailableA disorder characterized by inflammation involving a joint. (NCI CTCAE)PMC11226812 , PMC13029672
inflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC12684957 , PMC7603145
inflammationNot AvailableNot AvailableNot AvailablePMC8332605 , PMC11226812
cancerNot AvailableNot AvailableCancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.PMC9657890
breast cancerHas Therapeutic Effect OnNot AvailableA breast cancer that has material basis in abnormally proliferating cells derives from epithelial cells. (DO)PMC13072290
colorectal cancerHas Therapeutic Effect OnNot AvailableA large intestine cancer that is located in the colon and/or located in the rectum. (DO)PMC9161637
fatigueHas Therapeutic Effect OnNot AvailableA disorder characterized by a state of generalized weakness with a pronounced inability to summon sufficient energy to accomplish daily activities. (NCI CTCAE)PMC5013212
strokeAssociated With?increaseNot AvailablePMC11226812
strokeAssociated With?Not AvailableNot AvailablePMC10724599
rheumatoid arthritisNot AvailableNot AvailableAn arthritis that is an autoimmune disease which attacks healthy cells and tissue located in joint. (DO)PMC9057277
feverNot AvailableNot AvailableA disorder characterized by an abnormally high body temperature.PMC7470770 , PMC8332605
bleedingAssociated With?Not AvailableA losing of blood as a result of injury oir illness.PMC11226812
painNot AvailableNot AvailableA disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)PMC12684957 , PMC7470770
painHas Therapeutic Effect OnNot AvailableA disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)PMC12684957 , PMC7603145
headacheNot AvailableNot AvailableA disorder characterized by a sensation of marked discomfort in various parts of the head, not confined to the area of distribution of any nerve. (NCI CTCAE)PMC8847594
congestive heart failureAssociated With?Not AvailableA heart disease that is characterized by any structural or functional cardiac disorder that impairs the ability of the heart to fill with or pump a sufficient amount of blood throughout the body. (DO)PMC10724599
colon cancerAssociated With?Not AvailableNot AvailablePMC6628522
colon cancerHas Therapeutic Effect OnNot AvailableNot AvailablePMC13072290
myocardial infarctionAssociated With?increaseA disorder characterized by gross necrosis of the myocardium; this is due to an interruption of blood supply to the area. (NCI CTCAE)PMC3982714
myocardial infarctionAssociated With?Not AvailableA disorder characterized by gross necrosis of the myocardium; this is due to an interruption of blood supply to the area. (NCI CTCAE)PMC10724599
thrombosisAssociated With?increaseA formation of a blood clot inside a blood vessel, obstructing the flow of blood through the circulatory system.PMC3982714
ovarian cancerNot AvailableNot AvailableA female reproductive organ cancer that is located in the ovary. (DO)PMC8072532
neuroblastomaNot AvailableNot AvailableAn autonomic nervous system neoplasm that derives from immature nerve cells. (DO)PMC9657890
osteoarthritisNot AvailableNot AvailableAn arthritis that has material basis in worn out cartilage located in joint. (DO)PMC7456198 , PMC9057277
skin cancerHas Therapeutic Effect OnNot AvailableNot AvailablePMC2935905
inflammatory bowel diseaseNot AvailableNot AvailableAn intestinal disease characterized by inflammation located in all parts of digestive tract. (DO)PMC6877713
allergic diseaseAssociated With?Not AvailableAllergic diseases, also known as allergies, are a number of conditions caused by hypersensitivity of the immune system to typically harmless substances in the environment. These diseases include hay fever, food allergies, atopic dermatitis, allergic asthma, and anaphylaxis. Symptoms may include red eyes, an itchy rash, sneezing, a runny nose, shortness of breath, or swelling. Common allergens include pollen and certain foods. Metals and other substances may also cause allergies. Food, insect stings, and medications are common causes of severe allergic reactions. Allergies can be due to both genetic and environmental factors. The underlying mechanism involves immunoglobulin E antibodies (IgE) binding to an allergen and then to a receptor on mast cells or basophils where it triggers the release of inflammatory chemicals such as histamine. Allergies are among the most common conditions in the world. In the developed world, about 20% of people are affected by allergic rhinitis, about 6% of people have at least one food allergy, and about 20% have atopic dermatitis at some point in time.PMC3138048
soft tissue sarcomaNot AvailableNot AvailableNot AvailablePMC9657890 , PMC9657890
gastric ulcerAssociated With?Not AvailableA disorder characterized by a circumscribed, inflammatory and necrotic erosive lesion on the mucosal surface of the stomach lining.PMC11226812
gastric ulcerHas Therapeutic Effect OnNot AvailableA disorder characterized by a circumscribed, inflammatory and necrotic erosive lesion on the mucosal surface of the stomach lining.PMC11226812
head and neck cancerNot AvailableNot AvailableNot AvailablePMC9910008
ankylosing spondylitisNot AvailableNot AvailableA disorder characetrized by in inflammation in the joints of the spine and pelvis, causing pain, stiffness of the spine, neck, hips, jaw and rib cage.PMC11226812
familial adenomatous polyposisNot AvailableNot AvailableNot AvailablePMC2935905
Cell DeathAssociated With?Not AvailableNot AvailablePMC12828717
inflammatory diseaseNot AvailableNot AvailableNot AvailablePMC7470770 , PMC11483542
Premature birthNot AvailableNot AvailableNot AvailablePMC4154493
CardiotoxicityAssociated With?increaseNot AvailablePMC2935905
CardiotoxicityAssociated With?Not AvailableNot AvailablePMC5937087
acute painNot AvailableNot AvailableNot AvailablePMC9057277
CachexiaNot AvailableNot AvailableNot AvailablePMC5013212
bone sarcomaNot AvailableNot AvailableNot AvailablePMC9657890
Sweet syndromeAssociated With?Not AvailableNot AvailablePMC7152208
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 managementPubChem
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000294Calcium channel blockers?Calcium channel blockers are a class of synthetic chemicals primarily used to manage cardiovascular conditions by inhibiting calcium influx through cell membranes, thereby relaxing blood vessels and reducing heart workload.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000316Gynecologicals?Gynecologicals encompass a range of synthetic chemicals used in the treatment of various women's health issues, including hormonal therapies, contraceptives, and antifungal agents.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000358Antineoplastic agents?Antineoplastic agents are a class of synthetic chemicals used primarily in the treatment of cancer.Healthcare, pharmaceuticals & veterinary productsNot Available
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
CEDs000370Analgesics?Analgesics are a class of synthetic chemicals designed to alleviate pain.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
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
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 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
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentPubChem
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwarePubChem
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 & cookwarePubChem
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
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 productsPubChem
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000560Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.Household cleaning & consumer productsPubChem
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 productsPubChem
CEDs000562Pipe Accessories?Pipe accessories, such as fittings, connectors, and seals, are components used in plumbing systems to facilitate the flow of liquids and gases.Household cleaning & consumer productsPubChem
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 productsPubChem
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 productsPubChem
CEDs000579Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.Industrial manufacturing & chemical processingPubChem
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 processingPubChem
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000584Buoys?Buoys, often used for navigation and marine monitoring, can be sources of synthetic chemical contamination due to the materials and coatings employed in their construction.Marine, shipping & aquaculturePubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementPubChem
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
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 & furnishingsPubChem
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsPubChem
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 & furnishingsPubChem
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000692Silica Free Oxide Glass?Silica Free Oxide Glass is a type of glass that is produced using alternative materials to traditional silica-based formulations.Building & ConstructionPubChem
CEDs000693Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.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
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsPubChem
CEDs000732Spectacle Cases?Spectacle cases can serve as a source of synthetic chemical contamination due to the materials used in their production, such as polycarbonate, PVC, and various plastics, which may leach harmful substances over time.Healthcare, pharmaceuticals & veterinary productsPubChem
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 & ConstructionPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
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
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.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
CEDs01080CapsuleHealthcare, pharmaceuticals & veterinary productsPMC13029672
CEDs01094SyringeHealthcare, pharmaceuticals & veterinary productsPMC11151203
CEDs01113Clinical SamplesHealthcare, pharmaceuticals & veterinary productsPMC4812615
CEDs01123Oral TabletsHealthcare, pharmaceuticals & veterinary productsPMC13205865
CEDs01143DietFood, food processing & cookwarePMC8745278
CEDs01156Food SuppliesFood, food processing & cookwarePMC11550070
CEDs01201DietsFood, food processing & cookwarePMC3313489
CEDs02255WaterAquatic systems & sedimentsPMC11954141 , PMC11734528
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC11550070
CEDs03021Wastewater Treatment PlantWastewater, sanitation & biosolidsPMC11550070
Pathways
4 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Sulfotransferase 2A1 structureClick to view 3D structureSulfotransferase 2A1Q06520HumansKnownNot Available
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.722
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
201
E-value
0.0778492
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.675
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
136
E-value
0.0778492
Click to view 3D structureProstaglandin G/H synthase 1Q8HZR1Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.615
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
2
E-value
0.0778492
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.6
Applicability Domain
1.0
Statistical Significance
5.00e-05
Supporting Reference Compounds
106
E-value
0.389246
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.554
Applicability Domain
1.0
Statistical Significance
7.20e-04
Supporting Reference Compounds
472
E-value
5.60514
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.552
Applicability Domain
1.0
Statistical Significance
4.40e-04
Supporting Reference Compounds
372
E-value
3.42537
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.552
Applicability Domain
1.0
Statistical Significance
2.40e-04
Supporting Reference Compounds
182
E-value
1.86838
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.529
Applicability Domain
1.0
Statistical Significance
9.00e-04
Supporting Reference Compounds
407
E-value
7.00643
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.527
Applicability Domain
1.0
Statistical Significance
3.00e-04
Supporting Reference Compounds
104
E-value
2.33548
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)
Prediction Confidence Score
0.516
Applicability Domain
1.0
Statistical Significance
2.20e-04
Supporting Reference Compounds
43
E-value
1.71268
Cytochrome c oxidase subunit 1 structureClick to view 3D structureCytochrome c oxidase subunit 1O78749Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.514
Applicability Domain
1.0
Statistical Significance
1.00e-05
Supporting Reference Compounds
3
E-value
0.0778492
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)
Prediction Confidence Score
0.508
Applicability Domain
1.0
Statistical Significance
3.60e-04
Supporting Reference Compounds
93
E-value
2.80257
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.486
Applicability Domain
1.0
Statistical Significance
0.0013
Supporting Reference Compounds
332
E-value
10.2761
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.486
Applicability Domain
1.0
Statistical Significance
9.70e-04
Supporting Reference Compounds
242
E-value
7.55137
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)
Prediction Confidence Score
0.482
Applicability Domain
1.0
Statistical Significance
5.00e-04
Supporting Reference Compounds
157
E-value
3.89246
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)
Prediction Confidence Score
0.482
Applicability Domain
1.0
Statistical Significance
4.80e-04
Supporting Reference Compounds
165
E-value
3.73676
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.481
Applicability Domain
1.0
Statistical Significance
5.00e-04
Supporting Reference Compounds
151
E-value
3.89246
Click to view 3D structureCarbonate dehydrataseB2V8E3Sulfurihydrogenibium sp. (strain YO3AOP1)Predicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
1.40e-04
Supporting Reference Compounds
40
E-value
1.08989
Click to view 3D structureAstrosclerin-3A6YCJ1Astrosclera willeyanaPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
2.00e-04
Supporting Reference Compounds
44
E-value
1.55698
Click to view 3D structureDelta carbonic anhydraseQ5U9J1Conticribra weissflogiiPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
1.10e-04
Supporting Reference Compounds
35
E-value
0.856341
Click to view 3D structureAlpha carbonic anhydraseB5SU02Stylophora pistillataPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
1.30e-04
Supporting Reference Compounds
43
E-value
1.01204
Carbonic anhydrase, alpha family structureClick to view 3D structureCarbonic anhydrase, alpha familyQ31FD6Thiomicrospira crunogenaPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
1.40e-04
Supporting Reference Compounds
41
E-value
1.08989
Carbonic anhydrase structureClick to view 3D structureCarbonic anhydraseQ5AJ71Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
2.20e-04
Supporting Reference Compounds
68
E-value
1.71268
Click to view 3D structureCarbonic anhydraseC0IX24Stylophora pistillataPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
1.30e-04
Supporting Reference Compounds
41
E-value
1.01204
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
1.0
Statistical Significance
2.50e-04
Supporting Reference Compounds
78
E-value
1.94623
Cytochrome P450 2C8 structureClick to view 3D structureCytochrome P450 2C8P10632HumansKnownNot Available
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansKnownNot Available
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansKnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot Available
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansKnownNot Available
3-phosphoinositide-dependent protein kinase 1 structureClick to view 3D structure3-phosphoinositide-dependent protein kinase 1O15530HumansKnownNot Available
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansKnownNot Available
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansKnownNot Available
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansKnownNot Available
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansKnownNot Available
Vitamin D3 receptor structureClick to view 3D structureVitamin D3 receptorP11473HumansKnownNot Available
Concentrations
Not Available
External Links
DrugBank IDDB00482
HMDB IDHMDB0005014
FooDB IDFDB023586
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCelecoxib
Chemspider ID2562
ChEBI ID41423
PubChem Compound ID2662
Kegg Compound IDC07589
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis Reference

DrugSyn.org

MSDSLink
General References
  1. Malhotra S, Shafiq N, Pandhi P: COX-2 inhibitors: a CLASS act or Just VIGORously promoted. MedGenMed. 2004 Mar 23;6(1):6. [PubMed: 15208519]
  2. Silverstein FE, Faich G, Goldstein JL, Simon LS, Pincus T, Whelton A, Makuch R, Eisen G, Agrawal NM, Stenson WF, Burr AM, Zhao WW, Kent JD, Lefkowith JB, Verburg KM, Geis GS: Gastrointestinal toxicity with celecoxib vs nonsteroidal anti-inflammatory drugs for osteoarthritis and rheumatoid arthritis: the CLASS study: A randomized controlled trial. Celecoxib Long-term Arthritis Safety Study. JAMA. 2000 Sep 13;284(10):1247-55. [PubMed: 10979111]
  3. Solomon SD, McMurray JJ, Pfeffer MA, Wittes J, Fowler R, Finn P, Anderson WF, Zauber A, Hawk E, Bertagnolli M: Cardiovascular risk associated with celecoxib in a clinical trial for colorectal adenoma prevention. N Engl J Med. 2005 Mar 17;352(11):1071-80. Epub 2005 Feb 15. [PubMed: 15713944]
  4. Yelland MJ, Nikles CJ, McNairn N, Del Mar CB, Schluter PJ, Brown RM: Celecoxib compared with sustained-release paracetamol for osteoarthritis: a series of n-of-1 trials. Rheumatology (Oxford). 2007 Jan;46(1):135-40. Epub 2006 Jun 15. [PubMed: 16777855]
  5. Bertagnolli MM, Eagle CJ, Zauber AG, Redston M, Solomon SD, Kim K, Tang J, Rosenstein RB, Wittes J, Corle D, Hess TM, Woloj GM, Boisserie F, Anderson WF, Viner JL, Bagheri D, Burn J, Chung DC, Dewar T, Foley TR, Hoffman N, Macrae F, Pruitt RE, Saltzman JR, Salzberg B, Sylwestrowicz T, Gordon GB, Hawk ET: Celecoxib for the prevention of sporadic colorectal adenomas. N Engl J Med. 2006 Aug 31;355(9):873-84. [PubMed: 16943400]
  6. Sandberg M, Yasar U, Stromberg P, Hoog JO, Eliasson E: Oxidation of celecoxib by polymorphic cytochrome P450 2C9 and alcohol dehydrogenase. Br J Clin Pharmacol. 2002 Oct;54(4):423-9. [PubMed: 12392591]
  7. FDA label