Diclofenac (CED0001514)

Record Information
Version1.0
Creation Date2014-09-11 05:13:44 UTC
Update Date2026-08-19 04:20:10 UTC
Accession NumberCHEM003686
Identification
Common NameDiclofenac
ClassSmall Molecule
Description
Diclofenac belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This exogenous compound has the formula C14H11Cl2NO2 and an average molecular weight of 296.15 g/mol. At room temperature, it exists as a solid. It functions as a drug (PMC8125292, PMC9888349), anti-inflammatory drug (PMC10390773), analgesic (PMC11124379, PMC12531790, PMC13074443, PMC5371579), and antioxidant (PMC9022185). Its recorded protein targets include Prostaglandin G/H synthase 1 (PTGS1), Prostaglandin G/H synthase 2 (PTGS2), Polyunsaturated fatty acid 5-lipoxygenase (ALOX5), Sodium channel protein type 4 subunit alpha (SCN4A), and four other proteins. Diclofenac is used for the treatment of pain (PMC10297473, PMC11859530, PMC12085248, PMC12841708, PMC7033978, PMC7470770, PMC8204944, PMC8956874, PMC9022185), inflammation (PMC10297473, PMC12085248, PMC12344651, PMC12841708, PMC13074443, PMC7033978, PMC8204944, PMC8956874, PMC9888349), fever (PMC13074443, PMC7470770, PMC8956874), arthritis (PMC7033978), gout (PMC7033978), rheumatoid arthritis (PMC10698095, PMC9899055), and osteoarthritis (PMC10698095). It has therapeutic effects on inflammation (PMC6539241), pain (PMC12684957), and neuropathic pain (PMC7609673), though it is associated with renal failure (PMC13089115) and stroke (PMC9392978). The compound is found in 38 recorded sources, including healthcare, pharmaceuticals, and veterinary products such as antiinflammatory agents and dermatological preparations; aquatic systems and sediments like seawater, groundwater, and freshwater; wastewater, sanitation, and biosolids; drinking water and water supply; household cleaning and consumer products; and electrical and electronic equipment. Recorded exposure routes include oral, intravenous, rectal, sublingual, transdermal, topical, cutaneous, inhalation, touch, and ophthalmic.
Contaminant Type
  • Amine
  • Anti-Inflammatory Agent, Non-Steroidal
  • Cyclooxygenase Inhibitor
  • Drug
  • Organic Compound
  • Organochloride
  • PMT
  • Synthetic Compound
Chemical Structure
Synonyms
ValueSource
2-((2,6-Dichlorophenyl)amino)benzeneacetic acidChEBI
[2-(2,6-Dichloroanilino)phenyl]acetic acidChEBI
Diclofenac acidChEBI
DiclofenacoChEBI
DiclofenacumChEBI
Diclofenamic acidChEBI
SolarazeKegg
ZorvolexKegg
2-((2,6-Dichlorophenyl)amino)benzeneacetateGenerator
[2-(2,6-Dichloroanilino)phenyl]acetateGenerator
DiclofenamateGenerator
Diclofenac potassiumHMDB
ISV-205HMDB
NovapirinaHMDB
OrthofenHMDB
OrtofenHMDB
DichlofenalHMDB
Diclonate pHMDB
DicrofenacHMDB
FeloranHMDB
OrthophenHMDB
Sodium diclofenacHMDB
VoltarenHMDB
VoltarolHMDB
Diclofenac sodiumHMDB
DiclophenacHMDB
SR 38HMDB
Diclofenac, sodiumHMDB
SR-38HMDB
Chemical FormulaC14H11Cl2NO2
Average Molecular Mass296.149 g/mol
Monoisotopic Mass295.017 g/mol
CAS Registry Number15307-86-5
IUPAC Name2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid
Traditional Namediclofenac
SMILESOC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl
InChI IdentifierInChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
InChI KeyDCOPUUMXTXDBNB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • 1,3-dichlorobenzene
  • Aryl chloride
  • Aryl halide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Amine
  • Organochloride
  • Organohalogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Point283-285°C
Boiling PointNot Available
Solubility2.37 mg/L (at 25°C)
Predicted Properties
PropertyValueSource
Water Solubility0.0045 g/LALOGPS
logP4.98ALOGPS
logP4.26ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.46 m³·mol⁻¹ChemAxon
Polarizability27.93 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-03xv-3390000000-cd724f772f8ff3648856Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-03xv-3390000000-cd724f772f8ff3648856Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0udi-4290000000-1eb3d1011ce45deff962Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0udi-5090000000-00fc73f6f5cfbb7052d0Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-1d8a04523a99bbdd0f79Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-55cf6c5663edc2bce2afNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-0257da659c18c3020ebeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0w29-0090000000-eba79744370d30689f45Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03fr-0890000000-0870dbb742038ce60ba1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-a9b9817f70b72a327169Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-58aba74cf5c165b0b3e5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-380ce6ec03fa880c2feeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0w29-0090000000-1c764b23643b9731a5a2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ik9-0290000000-5d59b6e5d4465a9e6493Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-483b1ac79bbfb8f591c2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fb9-0950000000-4192d5344ed223d4bfd6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-1d8a04523a99bbdd0f79Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0090000000-d28bb6688b1bce51bfceNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-33332a8dbce37d5ad759Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-1490000000-f1c9ca0a1b924dba188eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-4910000000-4c58f3f969da3d86e23cNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00or-7900000000-3b2e03ec45a0b642cb4dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0390000000-247401e4df8c88d9f260Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f6t-0980000000-dee808683174f31bbd7bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-5685aad1c834522ac60aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-5685aad1c834522ac60aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-659ebbc59b4a39d35b04Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udj-0090000000-f5310eb88501c49fae99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-22b25c07db224512f663Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-185b3e61f8dee1cd34fdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-258397c7de133a923918Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0190000000-a01fa70dc6bb2e228326Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-dda6bd4971ef03dfabd5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f92-0090000000-2442038174fa86b3208eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-6651d739e4ae3414e4dcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-d36dd717311d2b0886bdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-ce3de7d00b24b610d60eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-79f23644751784fec0ffNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-2b7106a8023f21da905fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f92-0090000000-3a985a8972fed8e003bbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-97ab164f74166b6b9013Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-0e7b515022ec37b87106Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-4bc6d8a15c3425f5cd10Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-80bb26643a94999c6114Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-e5473cba8c9d7b59691bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-f4f62ca3d4d5ab12ba13Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002b-0190000000-5072b5cbb937155d3784Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fr2-0690000000-0ad1d80cd74eb2ccbdb0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014j-0690000000-4183a2580dc0b109b758Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03dj-1590000000-fbe48d026f4e8bbc143fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-2590000000-f9746f93eefd2c1420c4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fb9-0090000000-ea3b07d4dee166a8e13aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03xr-0090000000-e46d3368f4461372a4d3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-6f11e14bc0fc7b731ddbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-c297b571605fec05d894Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-044f51839f5d4002b30dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0i00-0090000000-c627af8df018c1c51b07Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-659ebbc59b4a39d35b04Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03xr-0090000000-a3dd8bb749c1165d141eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0ik9-0290000000-5d59b6e5d4465a9e6493Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-380ce6ec03fa880c2feeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-483b1ac79bbfb8f591c2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0190000000-a01fa70dc6bb2e228326Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-58aba74cf5c165b0b3e5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-5b169d985f2409c33b55Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03fr-0890000000-0870dbb742038ce60ba1Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-e035ed2d2f25b03cd708Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-d1fca17a4f44eeac1cbfNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0390000000-247401e4df8c88d9f260Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fb9-0950000000-4192d5344ed223d4bfd6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-02t9-0090000000-dffd91f75cc0b00001a6Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03xr-0090000000-e46d3368f4461372a4d3Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-a9b9817f70b72a327169Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f92-0090000000-3a985a8972fed8e003bbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0w29-0090000000-eba79744370d30689f45Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-22b25c07db224512f663Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0w29-0090000000-1c764b23643b9731a5a2Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udj-0090000000-f5310eb88501c49fae99Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-0257da659c18c3020ebeNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-185b3e61f8dee1cd34fdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-044f51839f5d4002b30dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-c297b571605fec05d894Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-258397c7de133a923918Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-b31c271f58c25e4c6799Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-4d32d1bb1dea134b660dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-40e785d2f3eb321c4c21Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-9e9ecaaf79bf0c6895f0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-01t9-0790000000-4e9c9b37cf02ad5dd33bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-71ed356bffc0f8f9dd47Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004j-0900000000-f2e092e8667c058e6ebbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-f8eb77076e1b2b8a17c5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-225ecbca163dc342f2aaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udj-0090000000-3ff2bd035c1115d0bea4Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-d4d6f681b195ed4e3250Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0090000000-0e6ce2c1d1bf90ec8781Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-044l-9260000000-9e0d2c8488c7ba334ddbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-152dbc8980fc49d69be9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-044i-9400000000-e1d00cd6b3d10bc10352Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-1b4738d94e902a2b877eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-9787211eef9619fa1cc5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0900000000-0d3d7f1b107fb907a82fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0uxr-0090000000-83cf7d80b0d9855bf1aaNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-376fd3dd747cf565dbacNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-dda6bd4971ef03dfabd5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-1d8a04523a99bbdd0f79Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-55cf6c5663edc2bce2afNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f92-0090000000-2442038174fa86b3208eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0i00-0090000000-49863f5f1e59a2496e5aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-0090000000-c31f1236a503e51dae0aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-2435bb7ae37b2e333be0Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-97ab164f74166b6b9013Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-6651d739e4ae3414e4dcNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-d36dd717311d2b0886bdNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-014i-0090000000-f065deed6c94d20d095bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-6c36f15c74e60c439261Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-e17b322827fd50da8ca5Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0290000000-6e7f827d7ea157e07701Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0f6t-0980000000-dee808683174f31bbd7bNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0udi-0090000000-5685aad1c834522ac60aNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0090000000-12f1a56a8f5206a2d5d7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-4bc6d8a15c3425f5cd10Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03di-0090000000-ce3de7d00b24b610d60eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002b-0090000000-a3ff3ed470584d694666Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-29ed9f5d1fb4bcf6262bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ug0-4290000000-a381ef55b23a6901b44aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-0090000000-00e8c59bbd02e8ef68e7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-0090000000-dae419eef17327b624d5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kc6-4390000000-a037e01b7793bd48c1d5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ufs-0090000000-fae7a792b6d85a05f786Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0090000000-52c36ecb5d51266e7798Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ik9-1490000000-71611328738502cc7e3fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w29-0090000000-0718a5c761cd87d059b4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w30-3090000000-5bae53763c235507cac9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9020000000-daa6cadbc2fbe445982fNot AvailableView Spectrum
MSMS Spectrumsplash10-03xv-1290000000-8fb3ce6f68fc69b5218eNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityThe antiinflammatory effects of diclofenac are believed to be due to inhibition of both leukocyte migration and the enzyme cylooxygenase (COX-1 and COX-2), leading to the peripheral inhibition of prostaglandin synthesis. As prostaglandins sensitize pain receptors, inhibition of their synthesis is responsible for the analgesic effects of diclofenac. Antipyretic effects may be due to action on the hypothalamus, resulting in peripheral dilation, increased cutaneous blood flow, and subsequent heat dissipation. LD50=390mg/kg (orally in mice)
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk LevelNot Available
SymptomsSymptoms of overdose include loss of consciousness, increased intracranial pressure, and aspiration pneumonitis.
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
179.0Log mg/kg[100:320]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
arthritisis_treatment_forNot AvailablePMC7033978
inflammationhas_therapeutic_effect_onNot AvailablePMC6539241
inflammationis_treatment_forNot AvailablePMC10297473 , PMC12085248 , PMC12344651 , PMC12841708 , PMC13074443 , PMC7033978 , PMC8204944 , PMC8956874 , PMC9888349
renal failureassociated_withNot AvailablePMC13089115
strokeassociated_withNot AvailablePMC9392978
rheumatoid arthritisis_treatment_forNot AvailablePMC10698095 , PMC9899055
neuropathic painhas_therapeutic_effect_onNot AvailablePMC7609673
feveris_treatment_forNot AvailablePMC13074443 , PMC7470770 , PMC8956874
painis_treatment_forNot AvailablePMC10297473 , PMC11859530 , PMC12085248 , PMC12841708 , PMC7033978 , PMC7470770 , PMC8204944 , PMC8204944 , PMC8956874 , PMC9022185
painhas_therapeutic_effect_onNot AvailablePMC12684957
goutis_treatment_forNot AvailablePMC7033978
osteoarthritisis_treatment_forNot AvailablePMC10698095
migraineis_treatment_forNot AvailablePMC7033978
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
233BrushesPersonal care & cosmeticsNot Available
315Dermatological preparationsHealthcare, pharmaceuticals & veterinary productsNot Available
363Antiinflammatory and antirheumatic productsHealthcare, pharmaceuticals & veterinary productsNot Available
364Topical products for joint and muscular painHealthcare, pharmaceuticals & veterinary productsNot Available
396Antiinflammatory agentsHealthcare, pharmaceuticals & veterinary productsNot Available
397Antiinflammatory agents and antiinfectives in combinationHealthcare, pharmaceuticals & veterinary productsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
509Colour Television SystemsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
4 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Chloride intracellular channel protein 1 structureClick to view 3D structureChloride intracellular channel protein 1O00299HumansPredicted (SEA)0.0778492
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)0.467095
Click to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)0.311397
Interleukin-8 structureClick to view 3D structureInterleukin-8P10145HumansPredicted (SEA)0.0778492
Click to view 3D structureProstaglandin G/H synthase 2Q05769Mus musculusPredicted (SEA)0.155698
Transthyretin structureClick to view 3D structureTransthyretinP02766HumansPredicted (SEA)0.0778492
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)0.700643
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)0.233548
Click to view 3D structureCalcium/calmodulin-dependent protein kinase type II subunit alphaP11275Rattus norvegicusPredicted (SEA)0.0778492
Aldo-keto reductase family 1 member B10 structureClick to view 3D structureAldo-keto reductase family 1 member B10O60218HumansPredicted (SEA)3.58106
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)5.0602
Chloride channel protein 2 structureClick to view 3D structureChloride channel protein 2P51788HumansPredicted (SEA)0.311397
Click to view 3D structureFatty acid-binding protein, liverP02692Rattus norvegicusPredicted (SEA)0.0778492
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)122.768
Click to view 3D structureProstaglandin G/H synthase 1O62664Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureN-formyl peptide receptor 3P25089HumansPredicted (SEA)0.233548
Albumin structureClick to view 3D structureAlbuminP02768HumansPredicted (SEA)6.61718
C-X-C chemokine receptor type 1 structureClick to view 3D structureC-X-C chemokine receptor type 1P25024HumansPredicted (SEA)2.56902
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)13.3901
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)1.47914
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)468.497
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)16.8154
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseQ4QKG6Haemophilus influenzae (strain 86-028NP)Predicted (SEA)1.01204
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)101.749
Click to view 3D structureCarbonic anhydrase 2Q3I4V7Cryptococcus neoformansPredicted (SEA)44.2184
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansKnownNot Available
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansKnownNot Available
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansKnownNot Available
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansKnownNot Available
Sodium channel protein type 4 subunit alpha structureClick to view 3D structureSodium channel protein type 4 subunit alphaP35499HumansKnownNot Available
Potassium voltage-gated channel subfamily KQT member 2 structureClick to view 3D structurePotassium voltage-gated channel subfamily KQT member 2O43526HumansKnownNot Available
Potassium voltage-gated channel subfamily KQT member 3 structureClick to view 3D structurePotassium voltage-gated channel subfamily KQT member 3O43525HumansKnownNot Available
Acid-sensing ion channel 1 structureClick to view 3D structureAcid-sensing ion channel 1P78348HumansKnownNot Available
Concentrations
StatusValueUnitSample LocationReference
Detected and Quantified830ng/LBioggio,Lugano
Detected and Quantified810ng/LBussigny-prés-Lausanne
Detected and Quantified1500ng/LHallau,Klettgau
Detected and Quantified790ng/LThal,Altenrhein
Detected and Quantified2100ng/LUetendorf,Thun
Detected and Quantified380ng/LVernier,Aïre
Detected and Quantified1300ng/LWinterthur
Detected and Quantified1200ng/LWerdhölzli,Zürich
Detected and Quantified1000ng/LSchönau,Zug
Detected and Quantified1000ng/LAffoltern,Zwillikon
External Links
DrugBank IDDB00586
HMDB IDHMDB0014724
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDDIF
Wikipedia LinkDiclofenac
Chemspider ID2925
ChEBI ID47381
PubChem Compound ID3033
Kegg Compound IDC01690
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis Reference

Takuzo Kamishita, “Gel preparations for topical application of diclofenac sodium.” U.S. Patent US4670254, issued October, 1983.

MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11322639
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1502708
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23777257
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=27967303
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=7838674
6. FitzGerald GA, Patrono C: The coxibs, selective inhibitors of cyclooxygenase-2. N Engl J Med. 2001 Aug 9;345(6):433-42.
7. Brater DC: Renal effects of cyclooxygyenase-2-selective inhibitors. J Pain Symptom Manage. 2002 Apr;23(4 Suppl):S15-20; discussion S21-3.
8. Solomon DH, Avorn J, Sturmer T, Glynn RJ, Mogun H, Schneeweiss S: Cardiovascular outcomes in new users of coxibs and nonsteroidal antiinflammatory drugs: high-risk subgroups and time course of risk. Arthritis Rheum. 2006 May;54(5):1378-89.
9. Kearney PM, Baigent C, Godwin J, Halls H, Emberson JR, Patrono C: Do selective cyclo-oxygenase-2 inhibitors and traditional non-steroidal anti-inflammatory drugs increase the risk of atherothrombosis? Meta-analysis of randomised trials. BMJ. 2006 Jun 3;332(7553):1302-8.
10. Graham DJ: COX-2 inhibitors, other NSAIDs, and cardiovascular risk: the seduction of common sense. JAMA. 2006 Oct 4;296(13):1653-6. Epub 2006 Sep 12.
11. Gan TJ: Diclofenac: an update on its mechanism of action and safety profile. Curr Med Res Opin. 2010 Jul;26(7):1715-31. doi: 10.1185/03007995.2010.486301.
12. Sigma Aldrich: http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/D6899