Meclofenamic acid (CHEM022205)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:23:47 UTC
Update Date2016-11-09 01:17:26 UTC
Accession NumberCHEM022205
Identification
Common NameMeclofenamic acid
ClassSmall Molecule
DescriptionA non-steroidal anti-inflammatory agent with antipyretic and antigranulation activities. It also inhibits prostaglandin biosynthesis.
Contaminant Sources
  • HMDB Contaminants - Urine
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Acide meclofenamiqueChEBI
Acido meclofenamicoChEBI
Acidum meclofenamicumChEBI
CI-583ChEBI
INF 4668ChEBI
N-(2,6-Dichloro-3-methylphenyl)anthranilic acidChEBI
N-(2,6-Dichloro-m-tolyl)anthranilic acidChEBI
N-(3-Methyl-2,6-dichlorophenyl)anthranilic acidChEBI
N-(2,6-Dichloro-3-methylphenyl)anthranilateGenerator
N-(2,6-Dichloro-m-tolyl)anthranilateGenerator
N-(3-Methyl-2,6-dichlorophenyl)anthranilateGenerator
MeclofenamateGenerator
Meclomen (free acid)HMDB
Meclophenamic acidHMDB
Meclofenamate sodiumHMDB
MeclomenHMDB
Sodium, meclofenamateHMDB
Meclofenamate, sodiumHMDB
Sodium meclofenamateHMDB
Acid, meclofenamicHMDB
Parke davis brand OF sodium meclofenamateHMDB
Anhydrous, meclofenamate sodiumHMDB
Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-, monosodium salt, monohydrateHMDB
Meclofenamate sodium monohydrateHMDB
Meclofenamate sodium anhydrousHMDB
Chemical FormulaC14H11Cl2NO2
Average Molecular Mass296.149 g/mol
Monoisotopic Mass295.017 g/mol
CAS Registry Number644-62-2
IUPAC Name2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid
Traditional Namemeclofenamic acid
SMILESCC1=C(Cl)C(NC2=CC=CC=C2C(O)=O)=C(Cl)C=C1
InChI IdentifierInChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
InChI KeySBDNJUWAMKYJOX-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids
Alternative Parents
Substituents
  • Aminobenzoic acid
  • Benzoic acid
  • Benzoyl
  • 1,3-dichlorobenzene
  • Aniline or substituted anilines
  • Aminotoluene
  • Toluene
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Vinylogous amide
  • Amino acid
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Secondary amine
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organohalogen compound
  • Organooxygen compound
  • Organic oxide
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organochloride
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0037 g/LALOGPS
logP5.11ALOGPS
logP6.09ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity76.45 m³·mol⁻¹ChemAxon
Polarizability28.44 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f92-0190000000-ce5bf5fd48806b5fbdf3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0kmj-5139000000-a73b6d1b9aebb773ea60Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-0006-0090000000-dc6d0aaa7ee199899830Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-052f-0090000000-4f2a28033e59bab0257aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03di-0190000000-b6abcaff657bfa67b599Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-03fr-0690000000-eccbe792d08156c89c39Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-004i-0920000000-fdcf8eff9ac77cf86d5bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-004i-0900000000-77140947d50a131a9be6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-004i-0900000000-5d2a4942eea2a2d2f252Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004i-0090000000-85032b374ac40bac481aSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004l-0090000000-a2cbafbde1150bf5812eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0006-0090000000-47d80abc4f95a2c5ef4cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0006-0090000000-cfa40a800c6a52f6a264Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0006-0290000000-2e34cb2892f6263b39faSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0563-0980000000-54fb4017b6a67acb639bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-004i-0910000000-26fefd3e49fc0ba3e36eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0fb9-1900000000-448908b1e79c92a656d7Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0fb9-2900000000-71b13766bf05541800b4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-03fr-0690000000-00efb213d800845550a8Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004i-0920000000-fdcf8eff9ac77cf86d5bSpectrum
LC-MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-004i-0090000000-85032b374ac40bac481aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-499829b8629f7135db60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ufr-0090000000-bce444b767c6cc91af25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-3090000000-9eedeb81aec059f12e40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-0090000000-de90eca3751b173b8e3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-d3726ae14682e4737b66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0w2c-1190000000-9bc69c7e4771495d751aSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB00939
HMDB IDHMDB0015074
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMeclofenamic_acid
Chemspider ID3897
ChEBI ID6710
PubChem Compound ID4037
Kegg Compound IDC07117
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15598972
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16986603
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17348907
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=1810521
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19279153
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21660425
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23534549
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23567745
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=23584353
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=322627
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=7349327