Meclofenamate sodium (CHEM018402)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:12:46 UTC
Update Date2016-11-09 01:15:47 UTC
Accession NumberCHEM018402
Identification
Common NameMeclofenamate sodium
ClassSmall Molecule
DescriptionA hydrate that is the monohydrate of the sodium salt of meclofenamic acid. It is used for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
LenidolorChEBI
MeclodolChEBI
Meclofenamate sodiumChEBI
MeclomenChEBI
Sodium meclofenamateChEBI
Meclofenamate sodium monohydrateKegg
Meclofenamic acid sodiumGenerator
Sodium meclofenamic acidGenerator
Meclofenamic acid sodium monohydric acidGenerator
Sodium meclofenamic acid monohydric acidGenerator
Sodium;2-(2,6-dichloro-3-methylanilino)benzoic acid;hydric acidGenerator
Acid, meclofenamicMeSH
Parke davis brand OF sodium meclofenamateMeSH
MeclofenamateMeSH
Sodium, meclofenamateMeSH
Meclofenamic acidMeSH
Meclofenamate, sodiumMeSH
Chemical FormulaC14H12Cl2NNaO3
Average Molecular Mass336.140 g/mol
Monoisotopic Mass335.009 g/mol
CAS Registry Number6385-02-0
IUPAC Namesodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate hydrate
Traditional Namesodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate hydrate
SMILESO.[Na+].CC1=C(Cl)C(NC2=CC=CC=C2C([O-])=O)=C(Cl)C=C1
InChI IdentifierInChI=1S/C14H11Cl2NO2.Na.H2O/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);;1H2/q;+1;/p-1
InChI KeyQHJLLDJTVQAFAN-UHFFFAOYSA-M
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
  • 1,3-dichlorobenzene
  • Aminotoluene
  • Benzoyl
  • Aniline or substituted anilines
  • Halobenzene
  • Chlorobenzene
  • Toluene
  • Aryl chloride
  • Aryl halide
  • Vinylogous amide
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid salt
  • Secondary amine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic alkali metal salt
  • Organic metal halide
  • Carboxylic acid derivative
  • Amine
  • Organohalogen compound
  • Organochloride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic zwitterion
  • Organic salt
  • Organic sodium salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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
logP5ALOGPS
logP6.09ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.79ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.16 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity87.29 m³·mol⁻¹ChemAxon
Polarizability28 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 IDDBSALT001241
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID76232
PubChem Compound ID5282369
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1810520
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1975722
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=2116684
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=2322633
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=2822052
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=3020588
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=3314521
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=3326676
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=3416363
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=3718144
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=6603853
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6683968
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7005638
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=7022484
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=8227450
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=8436494