Aceclofenac (CED0005739)

Record Information

Version

1.0

Creation Date

2016-05-22 05:11:41 UTC

Update Date

2026-08-19 14:16:40 UTC

Accession Number

CHEM018369

Identification

Common Name

Aceclofenac

Class

Small Molecule

Description

Aceclofenac is an organic compound with the chemical formula C16H13Cl2NO4 and an average molecular weight of 354.18 g/mol. Aceclofenac belongs to the halobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids. The compound acts as an inhibitor of two protein targets: Prostaglandin G/H synthase 1 (PTGS1) and Prostaglandin G/H synthase 2 (PTGS2). Regarding its recorded sources, aceclofenac is found in or released from healthcare, pharmaceuticals, and veterinary products, specifically topical products for joint and muscular pain as well as antiinflammatory and antirheumatic products. Other recorded sources include drinking water and water supply, electrical and electronic equipment such as line transmission systems, and household cleaning and consumer products, including pipe accessories, tobacco pipes, and non electric simulated smoking devices. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2',6'-Dichlorophenyl)amino]phenylacetoxyacetic acid	ChEBI
2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester	ChEBI
2-[(2,6-Dichlorophenyl)amino]phenylacetoxyacetic acid	ChEBI
Aceclofenaco	ChEBI
Aceclofenacum	ChEBI
Cincofen	ChEBI
Clanza	ChEBI
Glycolic acid [O-(2,6-dichloroanilino)phenyl]acetate ester	ChEBI
Hifenac	ChEBI
PR-82/3	ChEBI
2-[(2',6'-Dichlorophenyl)amino]phenylacetoxyacetate	Generator
2-[(2,6-Dichlorophenyl)amino]benzeneacetate carboxymethyl ester	Generator
2-[(2,6-Dichlorophenyl)amino]phenylacetoxyacetate	Generator
Glycolate [O-(2,6-dichloroanilino)phenyl]acetate ester	Generator
Glycolic acid [O-(2,6-dichloroanilino)phenyl]acetic acid ester	Generator
Biofenac	HMDB
Aital	HMDB
Airtal	HMDB
Beofenac	HMDB
Airtal difucrem	HMDB
Sanein	HMDB
Falcol difucrem	HMDB
Preservex	HMDB
Falcol	HMDB
2-((2,6-Dichlorophenyl)amino)phenylacetoxyacetic acid	HMDB
Clanza CR	HMDB
Bristaflam	HMDB
Gerbin difucrem	HMDB
Gerbin	HMDB

Chemical Formula

C₁₆H₁₃Cl₂NO₄

Average Molecular Mass

354.180 g/mol

Monoisotopic Mass

353.022 g/mol

CAS Registry Number

89796-99-6

IUPAC Name

2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid

Traditional Name

aceclofenac

SMILES

OC(=O)COC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl

InChI Identifier

InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

InChI Key

MNIPYSSQXLZQLJ-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Aniline or substituted anilines
1,3-dichlorobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Amino acid or derivatives
Amino acid
Carboxylic acid ester
Carboxylic acid derivative
Secondary amine
Carboxylic acid
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:31159 )
carboxylic ester (CHEBI:31159 )
secondary amino compound (CHEBI:31159 )
dichlorobenzene (CHEBI:31159 )
amino acid (CHEBI:31159 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.002 g/L	ALOGPS
logP	4.88	ALOGPS
logP	3.88	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	86.32 m³·mol⁻¹	ChemAxon
Polarizability	32.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udi-1090000000-73411e2a5f7f52ea6180	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0094000000-f8c3fec999613f33dcf4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0gb9-0090000000-4e970fdc8b34b418dfb4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-4ea83e6670ee0480c3f0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-5eed5bf9db2e212a1e81	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0090000000-3024a6130ab2a3ec552a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03xr-2390000000-7e1719951982f5715ecd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0090000000-3024a6130ab2a3ec552a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-4ea83e6670ee0480c3f0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0094000000-f8c3fec999613f33dcf4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0gb9-0090000000-4e970fdc8b34b418dfb4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-5eed5bf9db2e212a1e81	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-e6171046a3f4833fd2d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1059000000-6b2bbdd0bf46bf4b27f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fbi-1092000000-68d84a180aa146770c2b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-5190000000-de5b886bb1b9d21f4b35	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-1059000000-5b4010c40758d2ae227b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-4096000000-0638a791cd71f2c4c58f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-8290000000-a21d24c4bf53c480e4ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-0093000000-0a30eb200450d3a6ba87	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0090000000-56419b178cfb1afa3b6c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w2c-0290000000-5864bb508a4e80b929a1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-3096000000-5d0259f7ead5be6e96f4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-7090000000-d6902f9493519a8f185f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-9010000000-24de1ddc6ce9b37abe9c	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
620.0	Log mg/kg	[350:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
363	Antiinflammatory and antirheumatic products	Healthcare, pharmaceuticals & veterinary products	Not Available
364	Topical products for joint and muscular pain	Healthcare, pharmaceuticals & veterinary products	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
630	Toys	Recreation & sports surfaces	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available

Pathways

2 pathways

Aceclofenac Action Pathway

Aceclofenac Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	3.50322
Click to view 3D structure	Chloride intracellular channel protein 1	O00299	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	1.55698
Click to view 3D structure	Prostaglandin G/H synthase 2	Q05769	Mus musculus	Predicted (SEA)	2.56902
Click to view 3D structure	Interleukin-8	P10145	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	5.76084
Click to view 3D structure	Mitogen-activated protein kinase 1	P28482	Humans	Predicted (SEA)	72.7112
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	8.95266
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	1.86838
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	8.71911
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	12.923
Click to view 3D structure	Chloride channel protein 2	P51788	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase type II subunit alpha	P11275	Rattus norvegicus	Predicted (SEA)	0.467095
Click to view 3D structure	Fatty acid-binding protein, liver	P02692	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	26.7801
Click to view 3D structure	Prostaglandin G/H synthase 1	O62664	Bos taurus	Predicted (SEA)	0.389246
Click to view 3D structure	N-formyl peptide receptor 3	P25089	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	C-X-C chemokine receptor type 1	P25024	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Albumin	P02768	Humans	Predicted (SEA)	61.1895
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	1048.4
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	55.1172
Click to view 3D structure	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	4.51525
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q4QKG6	Haemophilus influenzae (strain 86-028NP)	Predicted (SEA)	3.97031
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	513.182