ContaminantDB: Rofecoxib-threo-3,4-dihydrohydroxy acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:49:02 UTC

Update Date

2016-11-09 01:17:34 UTC

Accession Number

CHEM022725

Identification

Common Name

Rofecoxib-threo-3,4-dihydrohydroxy acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoate	Generator
4-Hydroxy-3-(4-methanesulphonylphenyl)-2-phenylbutanoate	Generator
4-Hydroxy-3-(4-methanesulphonylphenyl)-2-phenylbutanoic acid	Generator

Chemical Formula

C₁₇H₁₈O₅S

Average Molecular Mass

334.387 g/mol

Monoisotopic Mass

334.087 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid

Traditional Name

4-hydroxy-3-(4-methanesulfonylphenyl)-2-phenylbutanoic acid

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(CO)C(C(O)=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)

InChI Key

BBBDYOCLJIKLKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
3-phenylpropanoic-acid
Benzenesulfonyl group
Monocyclic benzene moiety
Benzenoid
Sulfone
Sulfonyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organosulfur compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.1 g/L	ALOGPS
logP	1.45	ALOGPS
logP	1.5	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	87.04 m³·mol⁻¹	ChemAxon
Polarizability	33.57 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	splash10-0a4r-1492000000-d80b41bcd124b52c7b72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-0139000000-e89a4cd8aa85bc0833b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01bj-0294000000-0ccd4c38abf6db9a1812	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-2290000000-a821f83533d82b81cefb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1139000000-cc3faf4bbf138ac268f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002r-8795000000-86490b3c40b19c7e8521	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-7e660f12dcb646e68a36	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

Not Available

HMDB ID

HMDB0061184

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

74995008

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

Rofecoxib-threo-3,4-dihydrohydroxy acid (CHEM022725)

Structure for CHEM022725: Rofecoxib-threo-3,4-dihydrohydroxy acid