ContaminantDB: Rafoxanide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:35:20 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018847

Identification

Common Name

Rafoxanide

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
Flukanide	MeSH
Disalan	MeSH
Rafoxanid	MeSH
Ranide	MeSH
990, MK	MeSH
Rafoxanide	MeSH

Chemical Formula

C₁₉H₁₁Cl₂I₂NO₃

Average Molecular Mass

626.010 g/mol

Monoisotopic Mass

624.821 g/mol

CAS Registry Number

22662-39-1

IUPAC Name

N-[3-chloro-4-(4-chlorophenoxy)phenyl]-2-hydroxy-3,5-diiodobenzene-1-carboximidic acid

Traditional Name

ranide

SMILES

OC(=NC1=CC(Cl)=C(OC2=CC=C(Cl)C=C2)C=C1)C1=C(O)C(I)=CC(I)=C1

InChI Identifier

InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26)

InChI Key

NEMNPWINWMHUMR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
Diphenylether
Diaryl ether
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
Salicylic acid or derivatives
Salicylamide
Benzamide
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
4-halophenol
2-halophenol
2-iodophenol
4-iodophenol
Phenol ether
Chlorobenzene
Halobenzene
Iodobenzene
Phenol
Aryl iodide
Aryl halide
Aryl chloride
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Organochloride
Organic oxide
Hydrocarbon derivative
Organohalogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
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	0.00014 g/L	ALOGPS
logP	5.88	ALOGPS
logP	8.71	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	0.092	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.9 m³·mol⁻¹	ChemAxon
Polarizability	48.27 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000009000-6b0129a44a7a5669ede1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0019006000-a1d88d104ec4f0f899bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fr-0239021000-471f325d30b58b60f6af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000009000-fb233c0eb15dd17d57bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0033019000-29e7a68f2852a1dd4264	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-0739020000-7785d1201231a61e49b0	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

31475

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

Rafoxanide (CHEM018847)

Structure for CHEM018847: Rafoxanide