Tolmetin sodium (CHEM018424)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:14:35 UTC
Update Date2016-11-09 01:15:48 UTC
Accession NumberCHEM018424
Identification
Common NameTolmetin sodium
ClassSmall Molecule
DescriptionAn organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 1-methyl-5-p-toluoylpyrrole-2-acetate dihydrateChEBI
Sodium tolmetin dihydrateChEBI
TolectinChEBI
Tolmetin sodiumChEBI
Tolumetin sodium dihydrateChEBI
Sodium 1-methyl-5-p-toluoylpyrrole-2-acetic acid dihydric acidGenerator
Sodium tolmetin dihydric acidGenerator
Tolumetin sodium dihydric acidGenerator
Tolmetin sodium dihydric acidGenerator
Sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetic acid;dihydric acidGenerator
Chemical FormulaC15H18NNaO5
Average Molecular Mass315.301 g/mol
Monoisotopic Mass315.108 g/mol
CAS Registry Number64490-92-2
IUPAC Namesodium 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate dihydrate
Traditional Namesodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate dihydrate
SMILESO.O.[Na+].CN1C(CC([O-])=O)=CC=C1C(=O)C1=CC=C(C)C=C1
InChI IdentifierInChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1
InChI KeyQQILXENAYPUNEA-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative Parents
Substituents
  • Aryl-phenylketone
  • Benzoyl
  • Toluene
  • Monocyclic benzene moiety
  • N-methylpyrrole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carboxylic acid salt
  • Organoheterocyclic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic alkali metal salt
  • Organic salt
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic sodium salt
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.22 g/LALOGPS
logP2.33ALOGPS
logP2.73ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.96ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area62.13 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.23 m³·mol⁻¹ChemAxon
Polarizability27.26 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 IDNot Available
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 LinkTolmetin_sodium
Chemspider IDNot Available
ChEBI ID72014
PubChem Compound ID656499
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=1370766
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14999740
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=16414623
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=16414675
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=19505209
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20582193
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=2094421
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21601625
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=2836323
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=300118
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=3881125
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=405018
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=470891
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=535831
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=61224
16. https://www.ncbi.nlm.nih.gov/pubmed/?term=621259
17. https://www.ncbi.nlm.nih.gov/pubmed/?term=6350376
18. https://www.ncbi.nlm.nih.gov/pubmed/?term=6686452
19. https://www.ncbi.nlm.nih.gov/pubmed/?term=7002482
20. https://www.ncbi.nlm.nih.gov/pubmed/?term=7248666
21. https://www.ncbi.nlm.nih.gov/pubmed/?term=7359312
22. https://www.ncbi.nlm.nih.gov/pubmed/?term=7428434
23. https://www.ncbi.nlm.nih.gov/pubmed/?term=8277771