ContaminantDB: Benziodarone

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:31:02 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018762

Identification

Common Name

Benziodarone

Class

Small Molecule

Description

Benziodarone is a uricostatic and a uricosuric agent which is sold also under the name Amplivex-Labaz. It is used in the treatment of gout . It was withdrawn from France markets and British markets due to its effects causing Jaundice in patients .

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Amplivix	Kegg
Dilafurane	MeSH
Cardivix	MeSH
2-Ethyl-3-benzofuranyl-4-hydroxy-3,5-diiodophenyl ketone	MeSH
Algocor	MeSH
Dila-vasal	MeSH
Sanofi synthelabo brand OF benziodarone	MeSH

Chemical Formula

C₁₇H₁₂I₂O₃

Average Molecular Mass

518.089 g/mol

Monoisotopic Mass

517.888 g/mol

CAS Registry Number

68-90-6

IUPAC Name

4-(2-ethyl-1-benzofuran-3-carbonyl)-2,6-diiodophenol

Traditional Name

benziodarone

SMILES

CCC1=C(C(=O)C2=CC(I)=C(O)C(I)=C2)C2=CC=CC=C2O1

InChI Identifier

InChI=1S/C17H12I2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3

InChI Key

CZCHIEJNWPNBDE-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
Benzofuran
3-aroylfuran
Benzoyl
2-iodophenol
2-halophenol
Phenol
Iodobenzene
Halobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organoiodide
Organohalogen 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	0.014 g/L	ALOGPS
logP	5.8	ALOGPS
logP	5.87	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.61	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.85 m³·mol⁻¹	ChemAxon
Polarizability	39.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0103090000-5d10669b025f9147311b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0409040000-f3aa63fef50728d86eda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-1209000000-7b2a4303d58bc3e9119b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-0890e07d3d982c1c0a2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0204190000-e2e86d0d3ab2714d753e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3914100000-fa2876e6d67e96b7e228	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000090000-1e76f8ca870c0a6fad8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00xr-0108090000-9c3da0879a8c0e4625c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-1409000000-c02eb8ee746bde5762f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-bc7b47381e7174ce7529	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0400090000-82fd46153ef2ac5fc645	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-0dba40d354fa6a5575e0	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

DB13277

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

Benziodarone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6237

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

Benziodarone (CHEM018762)

Structure for CHEM018762: Benziodarone