ContaminantDB: Aceclofenac

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:11:41 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018369

Identification

Common Name

Aceclofenac

Class

Small Molecule

Description

A monocarboxylic acid that is the carboxymethyl ester of diclofenac. A non-steroidal anti-inflammatory drug related to diclofenac, it is used in the management of osteoarthritis, rheumatoid arthritis, and ankylosing spondylitis.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1090000000-73411e2a5f7f52ea6180	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0udi-0094000000-f8c3fec999613f33dcf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0gb9-0090000000-4e970fdc8b34b418dfb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0090000000-4ea83e6670ee0480c3f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0090000000-5eed5bf9db2e212a1e81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-03di-0090000000-3024a6130ab2a3ec552a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03xr-2390000000-7e1719951982f5715ecd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-03di-0090000000-3024a6130ab2a3ec552a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0090000000-4ea83e6670ee0480c3f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0094000000-f8c3fec999613f33dcf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-0090000000-4e970fdc8b34b418dfb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0090000000-5eed5bf9db2e212a1e81	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0090000000-e6171046a3f4833fd2d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1059000000-6b2bbdd0bf46bf4b27f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fbi-1092000000-68d84a180aa146770c2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-5190000000-de5b886bb1b9d21f4b35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-1059000000-5b4010c40758d2ae227b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4096000000-0638a791cd71f2c4c58f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-8290000000-a21d24c4bf53c480e4ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-0093000000-0a30eb200450d3a6ba87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-56419b178cfb1afa3b6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w2c-0290000000-5864bb508a4e80b929a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3096000000-5d0259f7ead5be6e96f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-7090000000-d6902f9493519a8f185f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-9010000000-24de1ddc6ce9b37abe9c	Spectrum