ContaminantDB: Risarestat

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:42:05 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020016

Identification

Common Name

Risarestat

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
CT 112	Kegg
5-(3-Ethoxy-4-pentyloxyphenyl)-2,4-thiazolidinedione	MeSH
Risarestat	MeSH

Chemical Formula

C₁₆H₂₁NO₄S

Average Molecular Mass

323.410 g/mol

Monoisotopic Mass

323.119 g/mol

CAS Registry Number

79714-31-1

IUPAC Name

5-[3-ethoxy-4-(pentyloxy)phenyl]-4-hydroxy-2,5-dihydro-1,3-thiazol-2-one

Traditional Name

risarestat

SMILES

CCCCCOC1=C(OCC)C=C(C=C1)C1SC(=O)N=C1O

InChI Identifier

InChI=1S/C16H21NO4S/c1-3-5-6-9-21-12-8-7-11(10-13(12)20-4-2)14-15(18)17-16(19)22-14/h7-8,10,14H,3-6,9H2,1-2H3,(H,17,18,19)

InChI Key

CRPGRUONUFDYBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Thiazolidinedione
Monocyclic benzene moiety
Dicarboximide
Thiazolidine
Thiocarbamic acid derivative
Carbonic acid derivative
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	0.032 g/L	ALOGPS
logP	3.19	ALOGPS
logP	3.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.37 m³·mol⁻¹	ChemAxon
Polarizability	34.84 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-3059000000-2022d63acb2761a7c2d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-5091000000-b9a329b5b7f57aca5055	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9430000000-6e98448ffa8a85bda4c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-1196000000-b77b414c3fd63b465126	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f7o-5291000000-cb921918f38d580e8853	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9550000000-e86bad31803f3a7517d2	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

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

133264

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

Risarestat (CHEM020016)

Structure for CHEM020016: Risarestat