ContaminantDB: Tolmetin

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:20:49 UTC

Update Date

2016-11-09 01:17:25 UTC

Accession Number

CHEM022121

Identification

Common Name

Tolmetin

Class

Small Molecule

Description

A non-steroidal anti-inflammatory agent (anti-inflammatory agents, NON-steroidal) similar in mode of action to indomethacin.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetic acid	ChEBI
1-Methyl-5-p-toluoylpyrrole-2-acetic acid	ChEBI
5-(p-Toluoyl)-1-methylpyrrole-2-acetic acid	ChEBI
Tolmetina	ChEBI
Tolmetine	ChEBI
Tolmetino	ChEBI
Tolmetinum	ChEBI
1-Methyl-5-(4-methylbenzoyl)-pyrrole-2-acetate	Generator
1-Methyl-5-p-toluoylpyrrole-2-acetate	Generator
5-(p-Toluoyl)-1-methylpyrrole-2-acetate	Generator
Anhydrous tolmetin sodium	HMDB
Sodium anhydrous, tolmetin	HMDB
Tolectin	HMDB
Tolmetin sodium	HMDB
Anhydrous, tolmetin sodium	HMDB
Dihydrate tolmetin sodium	HMDB
Sodium, tolmetin	HMDB
Tolmetin sodium anhydrous	HMDB
Tolmetin sodium, anhydrous	HMDB
Tolmetin sodium, dihydrate	HMDB

Chemical Formula

C₁₅H₁₅NO₃

Average Molecular Mass

257.285 g/mol

Monoisotopic Mass

257.105 g/mol

CAS Registry Number

26171-23-3

IUPAC Name

2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid

Traditional Name

tolmetin

SMILES

CN1C(CC(O)=O)=CC=C1C(=O)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C15H15NO3/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)

InChI Key

UPSPUYADGBWSHF-UHFFFAOYSA-N

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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Benzoyl
Toluene
Monocyclic benzene moiety
N-methylpyrrole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:71941 )
aromatic ketone (CHEBI:71941 )
pyrroles (CHEBI:71941 )

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	0.13 g/L	ALOGPS
logP	2.81	ALOGPS
logP	2.73	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.96	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.39 m³·mol⁻¹	ChemAxon
Polarizability	27.67 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	splash10-014i-3930000000-6c43d7fafa7e68cf9c55	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-032i-9442000000-7726560133a119872ef9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a4i-0090000000-5053b1021a81c4668b54	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-0910000000-7cb6eb9d5a42f35eb4bc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-0900000000-9898c207cc31a596d319	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014l-6900000000-439955132bb3d3d37cf7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0006-9200000000-aed48305fd97ea83af6d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , positive	splash10-014i-1900000000-3399455ef4fbd98a64d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4l-0090000000-3838af75b0622946263b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0950000000-f1c503badfc8847c75e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-6900000000-075fb92a19ab89905ba3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-5613b7d02b59ebbf2b1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-1290000000-494f40e70f911873c728	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006y-9730000000-49d63827f01b8620343f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-6a704ffbf3202179ae4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-8390000000-db73eded70ef5ae97453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-5900000000-f83dcdc322966fec3da8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-71c82a0a228a88e32b6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066u-1890000000-018d899ab34427dfd79d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9720000000-7eec80edd3ab412a096d	Spectrum