ContaminantDB: Furegrelate sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:04:09 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018212

Identification

Common Name

Furegrelate 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
Sodium 5-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxylic acid	Generator
U-63557a	ChEMBL
Furegrelic acid sodium	Generator
5-(3'-Pyridinylmethyl)benzofuran-2-carboxylate sodium	MeSH
Furegrelate	MeSH

Chemical Formula

C₁₅H₁₀NNaO₃

Average Molecular Mass

275.239 g/mol

Monoisotopic Mass

275.056 g/mol

CAS Registry Number

87463-91-0

IUPAC Name

sodium 5-[(pyridin-3-yl)methyl]-1-benzofuran-2-carboxylate

Traditional Name

sodium 5-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylate

SMILES

[Na+].[O-]C(=O)C1=CC2=C(O1)C=CC(CC1=CN=CC=C1)=C2

InChI Identifier

InChI=1S/C15H11NO3.Na/c17-15(18)14-8-12-7-10(3-4-13(12)19-14)6-11-2-1-5-16-9-11;/h1-5,7-9H,6H2,(H,17,18);/q;+1/p-1

InChI Key

XBTIPIZROJAKOJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Benzofuran
Furoic acid or derivatives
Furoic acid
Pyridine
Benzenoid
Heteroaromatic compound
Furan
Carboxylic acid salt
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Monocarboxylic acid or derivatives
Organic alkali metal salt
Azacycle
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic zwitterion
Organic nitrogen compound
Organic salt
Organic sodium salt
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.06 g/L	ALOGPS
logP	3.19	ALOGPS
logP	-2.2	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-10	ChemAxon
pKa (Strongest Basic)	10.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.16 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.45 m³·mol⁻¹	ChemAxon
Polarizability	25.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-004i-0090000000-08427328c1225f8e22d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-1190000000-8295d461014cf326cb6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-3920000000-57218fe9a0dcf72e3425	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-195419e2e028bbc41d00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0090000000-bd50cf98cc72a9c1662c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0920000000-1006745f223b3219ca0a	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

55715

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

Furegrelate sodium (CHEM018212)

Structure for CHEM018212: Furegrelate sodium