ContaminantDB: Suprofen

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:10:10 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018341

Identification

Common Name

Suprofen

Class

Small Molecule

Description

An ibuprofen-type anti-inflammatory analgesic and antipyretic. It inhibits prostaglandin synthesis and has been proposed as an anti-arthritic. It is no longer approved for use in the United States.

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-2-(p-(2-Thenoyl)phenyl)propionic acid	ChEBI
2-(4-(2-Thenoyl)phenyl)propionsaeure	ChEBI
2-[4-(Thiophene-2-carbonyl)-phenyl]-propionic acid	ChEBI
4-(2-Thenoyl)hydratropsaeure	ChEBI
alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid	ChEBI
p-2-Thenoylhydratropic acid	ChEBI
PROFENAL	ChEBI
Suprofene	ChEBI
Suprofenum	ChEBI
SUTOPROFEN	ChEBI
(+-)-2-(p-(2-Thenoyl)phenyl)propionate	Generator
2-[4-(Thiophene-2-carbonyl)-phenyl]-propionate	Generator
a-Methyl-4-(2-thienylcarbonyl)benzeneacetate	Generator
a-Methyl-4-(2-thienylcarbonyl)benzeneacetic acid	Generator
alpha-Methyl-4-(2-thienylcarbonyl)benzeneacetate	Generator
Α-methyl-4-(2-thienylcarbonyl)benzeneacetate	Generator
Α-methyl-4-(2-thienylcarbonyl)benzeneacetic acid	Generator
p-2-Thenoylhydratropate	Generator

Chemical Formula

C₁₄H₁₂O₃S

Average Molecular Mass

260.308 g/mol

Monoisotopic Mass

260.051 g/mol

CAS Registry Number

40828-46-4

IUPAC Name

2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid

Traditional Name

suprofen

SMILES

CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1

InChI Identifier

InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)

InChI Key

MDKGKXOCJGEUJW-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
2-phenylpropanoic-acid
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Benzoyl
Thiophene carboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Thiophene
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:9362 )
thiophenes (CHEBI:9362 )
aromatic ketone (CHEBI:9362 )

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	0.042 g/L	ALOGPS
logP	3.16	ALOGPS
logP	3.53	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.41 m³·mol⁻¹	ChemAxon
Polarizability	26.84 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	splash10-03yi-3950000000-2beb7651624021d3b69c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-044r-9641000000-c830643d9eb20837ed21	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	splash10-03di-2790000000-0cf8f983c8b216c951b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-2790000000-0cf8f983c8b216c951b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-b385b916f83fe63a391f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00pl-0980000000-8949c56f6ad00845d44f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-2910000000-beb45e1bbb9ee6cfb6d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-e899cf6b283f80af4b28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-067i-3290000000-1cda8cbaaa37e5e208a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-a847e351fd4eaab35709	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-673fb127704f6bfbfd7e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0920000000-ede0582b439b3c346678	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03e9-1900000000-5ea28866f36feffd9e6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066r-0090000000-70f319866d1a58df3003	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-4590000000-a54a62a0721f1193bafc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0019-4900000000-fb0e7b4c457b4f9dba0b	Spectrum