ContaminantDB: Sulfinpyrazone

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:46:33 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016889

Identification

Common Name

Sulfinpyrazone

Class

Small Molecule

Description

A uricosuric drug that is used to reduce the serum urate levels in gout therapy. It lacks anti-inflammatory, analgesic, and diuretic properties.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidine	ChEBI
1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione	ChEBI
4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione	ChEBI
Anturane	ChEBI
Sulfoxyphenylpyrazolidine	ChEBI
1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulphinylethyl)pyrazolidine	Generator
1,2-Diphenyl-4-(2'-phenylsulphinethyl)-3,5-pyrazolidinedione	Generator
4-(2-Benzenesulphinylethyl)-1,2-diphenylpyrazolidine-3,5-dione	Generator
Sulphoxyphenylpyrazolidine	Generator
Sulphinpyrazone	Generator
Diphenylpyrazone	HMDB
Sulfinpyrazine	HMDB
Sulfinpyrazon	HMDB
Usaf ge-13	HMDB
Apo sulfinpyrazone	HMDB
Nu pharm brand OF sulfinpyrazone	HMDB
Nu sulfinpyrazone	HMDB
Nu-pharm brand OF sulfinpyrazone	HMDB
Nu-sulfinpyrazone	HMDB
Sulfoxyphenylpyrazolidin	HMDB
Anturan	HMDB
Apo-sulfinpyrazone	HMDB
Apotex brand OF sulfinpyrazone	HMDB
Novartis brand OF sulfinpyrazone	HMDB

Chemical Formula

C₂₃H₂₀N₂O₃S

Average Molecular Mass

404.482 g/mol

Monoisotopic Mass

404.119 g/mol

CAS Registry Number

57-96-5

IUPAC Name

4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

Traditional Name

sulfinpyrazone

SMILES

O=C1C(CCS(=O)C2=CC=CC=C2)C(=O)N(N1C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

InChI Key

MBGGBVCUIVRRBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl sulfoxides. These are organosulfur compounds containing a sulfoxide group substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl sulfoxides

Direct Parent

Phenyl sulfoxides

Alternative Parents

Substituents

Phenyl sulfoxide
Pyrazolidinone
1,3-dicarbonyl compound
Pyrazolidine
Carboxylic acid hydrazide
Sulfoxide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Sulfinyl compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfoxide (CHEBI:9342 )
pyrazolidines (CHEBI:9342 )

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	0.32 g/L	ALOGPS
logP	2.92	ALOGPS
logP	3.19	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.69 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	113.62 m³·mol⁻¹	ChemAxon
Polarizability	42.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2962000000-94e8774039d3f0fcca8f	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-qTof , Positive	splash10-004i-0002900000-472e293a011d716bb5a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0550-2930000000-70abc4e49a7459cc1980	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a6r-0591500000-4b27d64be1dee69f96e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-0002900000-472e293a011d716bb5a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0550-2930000000-70abc4e49a7459cc1980	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0121900000-c9fce22e4f1bf8639c5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-1982700000-265219a2340547ed8bbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0296-8980000000-1a7f9e1d8816c5ac0085	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ufr-0611900000-4d4b16dafcc3e3c35c10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-6ced63b6018b3dc056eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4900000000-d6a82452b72bf2aa7d3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0010900000-c22c20a4b5ae18de64c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-0091500000-79c6d2d2234f9c7c03c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ri-3981000000-e2a706d32b4166dcf98f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fb9-0590700000-e4fb976008c18fe00f50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2951100000-ccd7d87659eeb242040e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-8910000000-8627304c89a73101a237	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

DB01138

HMDB ID

HMDB0015269

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sulfinpyrazone (CHEM016889)

Structure for CHEM016889: Sulfinpyrazone