ContaminantDB: zomepirac

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:24:37 UTC

Update Date

2016-11-09 01:22:49 UTC

Accession Number

CHEM042902

Identification

Common Name

zomepirac

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid	ChEBI
5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate	Generator
5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetate dihydrate	MeSH
Zomax	MeSH
Zomepirac potassium	MeSH
Zomepirac sodium	MeSH
2-[5-(4-Chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetate	Generator

Chemical Formula

C₁₅H₁₄ClNO₃

Average Molecular Mass

291.730 g/mol

Monoisotopic Mass

291.066 g/mol

CAS Registry Number

33369-31-2

IUPAC Name

2-[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid

Traditional Name

zomepirac

SMILES

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

InChI Identifier

InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

InChI Key

ZXVNMYWKKDOREA-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
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
N-methylpyrrole
Heteroaromatic compound
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organohalogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:35859 )
monochlorobenzenes (CHEBI:35859 )
aromatic ketone (CHEBI:35859 )
pyrroles (CHEBI:35859 )

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	0.026 g/L	ALOGPS
logP	3.37	ALOGPS
logP	3.33	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.86	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	77.2 m³·mol⁻¹	ChemAxon
Polarizability	29.68 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	splash10-000i-2940000000-8c64a42fd02683dc015a	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 (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0910000000-fe1c972ad8dbb9dd39eb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000l-2900000000-4ef90505096c9d622da8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-052r-1900000000-702f308d66b5552d8a58	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0006-0190000000-443740457e9126c508a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000l-4900000000-f221538af260492a1301	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0006-0090000000-b50afa7c347717b55143	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-0090000000-265595647467d0ccfac3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0090000000-76c4b6620aea82d94edd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-5980000000-4ba8fe9f5bb3284ea275	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-6c791a30a1b15042314e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-0190000000-689d7e69418ef08ab4a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01qa-4590000000-02798bc22b06e394b771	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB04828

HMDB ID

HMDB0260041

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Zomepirac

Chemspider ID

5531

ChEBI ID

35859

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

zomepirac (CHEM042902)

Structure for CHEM042902: zomepirac