Diclofenac

Athanor · official

C₁₄H₁₁Cl₂NO₂ · 296.1 g/mol

IUPAC name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid

Also called Voltaren, Voltarol, NSAID

Drugs

Open in Athanor

Drawn from its SMILES with RDKit

DangerToxic if swallowed · Harmful if swallowed · Suspected of damaging fertility or the unborn child · Suspected of damaging fertility; Suspected of damaging the unborn child · Causes damage to organs through prolonged or repeated exposure · Toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid
Synonyms: Voltaren, Voltarol, NSAID
+ 38 more
Diclofenac acid, 2-(2-((2,6-Dichlorophenyl)amino)phenyl)acetic acid, Diclofenac free acid, Diclofenaco, Diclophenac, Diclofenacum, Zorvolex, Benzeneacetic acid, 2-[(2,6-dichlorophenyl)amino]-, 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid, Allvoran, DTXSID6022923, CHEBI:47381, Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, [2-(2,6-Dichloroanilino)phenyl]acetic acid, 144O8QL0L1, Voltaren ophthalmic, LAS41007, LAS-41007, {2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid, (2-((2,6-DICHLOROPHENYL)AMINO)PHENYL)ACETIC ACID, Dicrofenac, (2-(2,6-dichloroanilino)phenyl)acetic acid, 2-[2-[(2,6-dichlorophenyl)amino]phenyl]acetic acid, Xiclo, Zorvolex capsules, Voltaren XR, RefChem:6419, DTXCID802923, SR38, M01AB05, M02AA15, S01BC03, GP45,840, GP 45,840, 239-348-5, Dichlofenal, dichlofenac, 2-(2,6-Dichloroanilino)phenylacetic Acid
Molecular formula: C₁₄H₁₁Cl₂NO₂
Empirical formula: C₁₄H₁₁Cl₂NO₂
Molecular weight: 296.1 g/mol
Exact mass: 295.01668
CAS number: 15307-86-5
PubChem CID: 3033
Canonical SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
Isomeric SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl
InChI: InChI=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)
InChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Solubility in water: In water, 2.37 mg/L at 25 °C[1]
log P: log Kow = 4.51[1]
pKa: pKa = 4.15[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 19
Rings: 2
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.07
H-bond donors: 2
H-bond acceptors: 2 computed here · PubChem 3
Rotatable bonds: 4
TPSA (Å²): 49.3
Formal charge: 0
XLogP3: 4.4 PubChem
Complexity: 304 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C56.78%
H3.74%
Cl23.94%
N4.73%
O10.80%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 4.36 Crippen (Wildman and Crippen 1999)
log S (water solubility): -4.63 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 1.87 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 296.15
log P ≤ 5 (Crippen): 4.36
H-bond donors ≤ 5: 2
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 178 company reports to ECHA. Source [2].

Acute toxicity
Harmful or irritant
Health hazard
Environmental hazard

H301Toxic if swallowed (30.3% of reports)
H302Harmful if swallowed (40.4% of reports)
H361Suspected of damaging fertility or the unborn child (21.3% of reports)
H361fdSuspected of damaging fertility; Suspected of damaging the unborn child (12.4% of reports)
H372Causes damage to organs through prolonged or repeated exposure (32% of reports)
H411Toxic to aquatic life with long lasting effects (51.1% of reports)

Precautionary statements: P203, P260, P264, P270, P273, P280, P301+P316, P301+P317, P318, P319, P321, P330, P391, P405, P501

View all classifications (2)

[2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 29.2% (52 of 178) of reports.
[2] European Chemicals Agency (ECHA) · 178 reports · DangerH301, H302, H361, H361fd, H372, H411

Storage

Diclofenac sodium 1% gel and diclofenac epolamine transdermal system should be stored at 25 °C but may be exposed to temperatures ranging from 15-30 °C. Diclofenac gel should not be frozen.[1]
Diclofenac sodium delayed-release (enteric-coated) tablets, diclofenac sodium extended-release tablets, and diclofenac potassium tablets should be protected from moisture and stored in tight containers at a temperature not exceeding 30 °C. Commercially available diclofenac sodium and misoprostol tablets should be stored in a dry area at a temperature not exceeding 25 °C.[1]

Safety data sheets on the supplier’s page: Activate Scientific, TCI (Tokyo Chemical Industry), A2B Chem.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.