Basic information
- Standard SMILES
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O- InChIKey
HUPFGZXOMWLGNK-UHFFFAOYSA-N- Molecular formula
- C13H8F2O3
- Average molar mass
- 250.2 g/mol
- Monoisotopic mass
- 250.04415056
Overview
Diflunisal can cause developmental toxicity and female reproductive toxicity according to state or federal government labeling requirements.
Names & identifiers
- Preferred name
- Diflunisal
- IUPAC
- 5-(2,4-difluorophenyl)-2-hydroxybenzoic acid
- English name
- Diflunisal
- Molecular formula
- C13H8F2O3
- Molecular weight
- 250.2
Names & synonyms
Show more names
Database identifiers
- CAS
22494-42-4- PubChem CID
- 3059
- DTXSID
DTXSID5022932- ChEMBL
CHEMBL898- ChEBI
CHEBI:39669- UNII
- 7C546U4DEN
- EC Number
- 245-034-9
- Nikkaji
- J3.155K
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 311
Experimental & physicochemical properties
Drugs
DEA NFLIS-Drug Category -> Analgesics
Pharmaceuticals -> Musculo-skeletal system -> Anti-inflammatory and antirheumatic products
Pharmaceuticals -> Listed in ZINC15
Solubility
Practically insoluble (14.5 mg/L) at neutral or acidic pH.
7.11e-02 g/L
Human Drugs
Breast Feeding; Lactation; Milk, Human; Analgesic Agents; Anti-inflammatory Agents, Nonsteroidal
FDA approved drugs -> Active ingredient
EMA approved medicines: Human medicine
FDA approved drugs -> Active ingredient
Melting Point
210-211
210 - 221 °C
Dissociation Constants
3.3
3
Physicochemical properties
- Melting point
- 207 · 207-209C
- Boiling point
- 386.9 · 386.9±42.0 °C(Predicted)
- Density
- 1.3505 · 1.3505 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Practically insoluble in water, soluble in ethanol (96 per cent). It dissolves in dilute solutions of alkali hydroxides.
- pka
- 3.3 · pKa 3.3 (H2O I=0.1) (Uncertain)
- form
- Solid
- color
- White
- Water Solubility
- 6.186 mg/L · 6.186mg/L(24.99 ºC)
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
- InChI
- InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
- InChIKey
- HUPFGZXOMWLGNK-UHFFFAOYSA-N
- SMILES
- C1(C2=CC=C(F)C=C2F)=CC=C(O)C(C(O)=O)=C1
- CAS DataBase Reference
- 22494 · 22494-42-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 C546U4DEN · 7C546U4DEN
- Proposition 65 List
- Diflunisal
- NCI Drug Dictionary
- diflunisal
- ATC code
- 2 BA11 · N02BA11
- NIST Chemistry Reference
- Diflunisal(22494-42-4)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335-H361
- Precautionary statements
- 201 · P201-P301+P312+P330-P302+P352-P305+P351+P338-P308+P313
- target organs
- Respiratory system
- PPE
- 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38-63
- Safety Statements
- 22 · 22-26-36
- WGK Germany
- 3 · 3
- RTECS
- 2030000 · DV2030000
- Hazard Note
- Irritant
- HS Code
- 2918290000 · 2918290000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3
- Toxicity
- 50 orally · LD50 orally in female mice: 439 mg/kg (Stone)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Toxicology
Treatment
In the event of overdosage, the stomach should be emptied by inducing vomiting or by gastric lavage, and the patient carefully observed and given symptomatic and supportive treatment. Because of the high degree of protein binding, hemodialysis may not be effective. (L1712)
Hepatotoxicity
Diflunisal therapy is reported to be associated with a low rate of asymptomatic and transient serum aminotransferase elevations, which may resolve even with drug continuation. Marked aminotransferase elevations (>3 fold elevated) occur rarely. Clinically apparent liver injury with jaundice from diflunisal is uncommon; only case reports have been published. The clinical and histologic features of diflunisal hepatotoxicity, however, are distinct and resemble an immunoallergic hepatitis, which is quite different from the liver injury that occurs with aspirin or other salicylates (Case 1). The latency to onset ranges from 1 to 4 weeks and the pattern of enzyme elevations is typically cholestatic, but can also be mixed. Most patients have immunoallergic manifestations such as rash, fever and arthralgias; eosinophilia or atypical lymphocytosis are also common. A history of aspirin allergy has not been reported among cases with allergic reactions to diflunisal. Diflunisal is not a commonly used drug and is not mentioned in large case series on drug induced liver injury or acute liver failure.
Toxicity Summary
The precise mechanism of the analgesic and anti-inflammatory actions of diflunisal is not known. Diflunisal is a prostaglandin synthetase inhibitor. In animals, prostaglandins sensitize afferent nerves and potentiate the action of bradykinin in inducing pain. Since prostaglandins are known to be among the mediators of pain and inflammation, the mode of action of diflunisal may be due to a decrease of prostaglandins in peripheral tissues.
Drug Induced Liver Injury
Drug Induced Liver Injury Rank (DILIrank 2.0)
Diflunisal
vMost-DILI-concern
8
Warnings & precautions
DOI:10.1016/j.drudis.2016.02.015
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- rtecs
- DV2030000
- hs_code
- 2918290000
- Toxicity
- LD50 orally in female mice: 439 mg/kg (Stone)
- risk_code
- 22-36/37/38-63
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 22-26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335-H361
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Repr. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P201-P301+P312+P330-P302+P352-P305+P351+P338-P308+P313
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system
QN - Nervous system
Pharmacodynamics
Diflunisal is a nonsteroidal drug with analgesic, anti-inflammatory and antipyretic properties. It is a peripherally-acting non-narcotic analgesic drug. Habituation, tolerance and addiction have not been reported. Diflunisal is a difluorophenyl derivative of salicylic acid. Chemically, diflunisal differs from aspirin (acetylsalicylic acid) in two respects. The first of these two is the presence of a difluorophenyl substituent at carbon 1. The second difference is the removal of the 0-acetyl group from the carbon 4 position. Diflunisal is not metabolized to salicylic acid, and the fluorine atoms are not displaced from the difluorophenyl ring structure.
Mechanism of Action
The precise mechanism of the analgesic and anti-inflammatory actions of diflunisal is not known. Diflunisal is a prostaglandin synthetase inhibitor. In animals, prostaglandins sensitize afferent nerves and potentiate the action of bradykinin in inducing pain. Since prostaglandins are known to be among the mediators of pain and inflammation, the mode of action of diflunisal may be due to a decrease of prostaglandins in peripheral tissues.
Metabolism/Metabolites
Hepatic, primarily via glucuronide conjugation (90% of administered dose).
Hepatic, primarily via glucuronide conjugation (90% of administered dose). Route of Elimination: The drug is excreted in the urine as two soluble glucuronide conjugates accounting for about 90% of the administered dose. Little or no diflunisal is excreted in the feces. Half Life: 8 to 12 hours
FDA Pharmacological Classification
7C546U4DEN
DIFLUNISAL
Mechanisms of Action [MoA] - Cyclooxygenase Inhibitors
Chemical Structure [CS] - Anti-Inflammatory Agents, Non-Steroidal
Established Pharmacologic Class [EPC] - Nonsteroidal Anti-inflammatory Drug
Diflunisal is a Nonsteroidal Anti-inflammatory Drug. The mechanism of action of diflunisal is as a Cyclooxygenase Inhibitor.
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
Compounds or agents that combine with cyclooxygenase (PROSTAGLANDIN-ENDOPEROXIDE SYNTHASES) and thereby prevent its substrate-enzyme combination with arachidonic acid and the formation of eicosanoids, prostaglandins, and thromboxanes.
Absorption, Distribution and Excretion
Rapidly and completely absorbed following oral administration, with a bioavailability of 80-90%. Peak plasma concentrations are achieved 2 - 3 hours following oral administration.
The drug is excreted in the urine as two soluble glucuronide conjugates accounting for about 90% of the administered dose. Little or no diflunisal is excreted in the feces.
Uses & manufacturing
Applications
DescriptionDiflunisal is more potent than aspirin but produces fewer side effects and has a biological half-life three to four times greater than that of aspirin. It is rapidly and completely absorbed on oral administration, with peak plasma levels being achieved within 2 to 3 hours of administration. It is highly bound (99%) to plasma proteins after absorption. Its elimination half-life is 8 to 12 hours, and it is excreted into urine primarily as glucuronide conjugates. The most frequently reported side effects include disturbances of the GI system (e.g., nausea, dyspepsia, and diarrhea), dermatological reactions, and CNS effects (e.g., dizziness and headache).
DescriptionDiflunisal is a non-steroidal anti-inflammatory drug (NSAID) that inhibits both COX-1 (IC50 = 113 μM) and COX-2 (IC50s = 8.2 and 134 μM for human whole blood assay and human-modified whole blood assays, respectively). Peak plasma levels are achieved within two hours, with little metabolism before excretion in the urine. The terminal plasma half-life is approximately eight hours.
UsesAs a prostaglandin synthetase inhibitor, diflunisal exhibits analgesic, fever-reducing, and anti-inflammatory action. It is used for long- and short-lasting symptomatic relief of low to moderate pain in osteoarthritis and rheumatoid arthritis.
UsesDiflunisal acts as an analgesic agent, used in Alzheimer’s studies (1,2,3) as an anti-inflammatory. As well as in autolytic regulation of human kallikrein -related peptidase 6 (4).
UsesSalicylate; non-selective cyclo-oxygenase inhibitor; antipyretic; analgesic; anti- inflammatory.
General DescriptionDiflunisal is a salicylate with greater anti-inflammatory and analgesic potency and with a long plasma half-life that allows for twice-a-day dosage. Without an O-acetyl group it is a reversible inhibitor of cyclooxygenase. It is comparable in efficacy to aspirin in the treatment of osteoarthritis and rheumatoid arthritis but is much better tolerated.
General DescriptionDiflunisal (Dolobid), is a longer acting and more potent drugthan aspirin because of its hydrophobic, 2,4-difluorophenylgroup attached to the 5-position of the salicyclic acid. In alarge-scale comparative study with aspirin, it was also bettertolerated with less GI complications than aspirin. It ismarketed in tablet form for treating mild to moderate postoperativepain as well as RA and OA.Diflunisal is highly protein bound. Its metabolism is subjectto a dose-dependent, saturable, and capacity-limitedglucuronide formation. This unusual pharmacokineticprofile is a result of an enterohepatic circulation and the reabsorptionof 65% of the drug and its glucuronides, followedby cleavage of its unstable, acyl glucuronide back tothe active drug. Thus, diflunisal usage in patients with renalimpairment should be closely monitored.
Upstream & downstream products
Upstream raw materials
Suppliers50 total
Additional notes
DefinitionChEBI: Diflunisal is an organofluorine compound comprising salicylic acid having a 2,4-difluorophenyl group at the 5-position. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an organofluorine compound and a monohydroxybenzoic acid. It is functionally related to a salicylic acid and a 1,3-difluorobenzene.
Related reactions
Linked notes
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