ContaminantDB: Parecoxib sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:37:07 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019905

Identification

Common Name

Parecoxib sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dynastat	Kegg
Sodium N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanecarboximidic acid	Generator
Sodium N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulphonyl]propanecarboximidate	Generator
Sodium N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulphonyl]propanecarboximidic acid	Generator
SC-69124a	ChEMBL
Sodium;[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulphonyl-propanoylazanide	Generator
Parecoxib sodium	MeSH
Parecoxib	MeSH
N-(((5-Methyl-3-phenylisoxazol-4-yl)-phenyl)sulfonyl)propanamine, sodium salt	MeSH
N-(((Me-P)-P)S)P	MeSH
N-(((5-Methyl-3-phenylisoxazol-4-yl)-phenyl)sulfonyl)propanamide	MeSH

Chemical Formula

C₁₉H₁₇N₂NaO₄S

Average Molecular Mass

392.400 g/mol

Monoisotopic Mass

392.081 g/mol

CAS Registry Number

198470-85-8

IUPAC Name

sodium N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanecarboximidate

Traditional Name

sodium N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanecarboximidate

SMILES

[Na+].CCC([O-])=NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1

InChI Key

HQPVVKXJNZEAFW-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Azole
Isoxazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Carboxylic acid derivative
Oxacycle
Carbene-type 1,3-dipolar compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic alkali metal salt
Azacycle
Organic zwitterion
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic salt
Organic sodium salt
Organopnictogen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.029 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.88	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	0.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.77 m³·mol⁻¹	ChemAxon
Polarizability	37.25 Å³	ChemAxon
Number of Rings	3	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0btc-4029000000-fa268bc2304c8c21bc4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9045000000-4dc3bada7dd0bebd8616	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8190000000-645f82ee030bfe32ecde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6x-0019000000-c8b5a3fccb0b51f3f4c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2259000000-06220eb63a6429162ae0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kyl-9550000000-baa7d223532590f4cdb6	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

DBSALT002342

HMDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

119829

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

Parecoxib sodium (CHEM019905)

Structure for CHEM019905: Parecoxib sodium