ContaminantDB: Oxfendazole

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:42:42 UTC

Update Date

2016-11-09 01:15:41 UTC

Accession Number

CHEM017878

Identification

Common Name

Oxfendazole

Class

Small Molecule

Description

A member of the class of benzimidazoles that is fenbendazole in which the sulfur has been oxidised to the corresponding sulfoxide.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
Suspected Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5-(Phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester	ChEBI
5-(Phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester	ChEBI
5-Phenylsulfinyl-2-carbomethoxyaminobenzimidazole	ChEBI
Fenbendazole S-oxide	ChEBI
Fenbendazole sulfoxide	ChEBI
OFDZ	ChEBI
Synanthic	Kegg
(5-(Phenylsulfinyl)-1H-benzimidazol-2-yl)carbamate methyl ester	Generator
(5-(Phenylsulphinyl)-1H-benzimidazol-2-yl)carbamate methyl ester	Generator
(5-(Phenylsulphinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester	Generator
5-(Phenylsulfinyl)-2-benzimidazolecarbamate methyl ester	Generator
5-(Phenylsulphinyl)-2-benzimidazolecarbamate methyl ester	Generator
5-(Phenylsulphinyl)-2-benzimidazolecarbamic acid methyl ester	Generator
5-Phenylsulphinyl-2-carbomethoxyaminobenzimidazole	Generator
Fenbendazole sulphoxide	Generator
Benzelmin	HMDB
Methyl (5-phenylsulfinyl)-1H-benzimidazol-2-yl carbamate	HMDB
Methyl 5(6)-phenylsulfinyl-2-benzimidazolecarbamate	HMDB
Methyl 5-(phenylsulfinyl)-2-benzimidazolecarbamate	HMDB
Methyl 5-(phenylsulfinyl)-benzimidazol-2-carbamate	HMDB
Methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate	HMDB
Methyl [5-(phenylsulfinyl)-1H-benzimidazol-2-yl]carbamate, 9ci	HMDB
Nanthic	HMDB
Oxfendazol	HMDB
Oxfendazolum	HMDB
Repidose	HMDB
RS 8858	HMDB
Synanthic (veterinary)	HMDB
Systamex	HMDB
Systemax	HMDB
FBZ-SO	HMDB
Oxfendazole monohydrochloride	HMDB

Chemical Formula

C₁₅H₁₃N₃O₃S

Average Molecular Mass

315.347 g/mol

Monoisotopic Mass

315.068 g/mol

CAS Registry Number

53716-50-0

IUPAC Name

methyl N-[5-(benzenesulfinyl)-1H-1,3-benzodiazol-2-yl]carbamate

Traditional Name

oxfendazole

SMILES

COC(=O)NC1=NC2=CC(=CC=C2N1)S(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

InChI Key

BEZZFPOZAYTVHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Phenyl sulfoxide
Benzimidazole
Monocyclic benzene moiety
Benzenoid
Azole
Imidazole
Heteroaromatic compound
Sulfoxide
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Carboximidic acid derivative
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

carbamate ester (CHEBI:35812 )
sulfoxide (CHEBI:35812 )
benzimidazoles (CHEBI:35812 )

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	0.39 g/L	ALOGPS
logP	2.16	ALOGPS
logP	2.62	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	9.26	ChemAxon
pKa (Strongest Basic)	3.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84.98 m³·mol⁻¹	ChemAxon
Polarizability	32.4 Å³	ChemAxon
Number of Rings	3	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	splash10-056r-0691000000-9035b2a3bd038f0c5b1c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0009000000-b75f3a06f0da46a11658	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014i-0569000000-1ffed3cf65a96a10e68b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4l-0950000000-c9aa9d43cb60924d738a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0930000000-21e6ac8aab5ac86d0492	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0920000000-107b63eb5ae48e71a66f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-014s-0900000000-4e25d758cb49f67ae07e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-066u-2965000000-a70e1a64ce45c89ae19a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0f89-0090000000-1e3bd3e106b053cbbf2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a4i-0920000000-f3a99d53ef7456bd49d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4l-0950000000-f57e37e01b1d5206e0a9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0536-0900000000-fdc53426997d12e8f551	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4l-0950000000-e24abf8fa0d069c36296	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0930000000-586fffdebb59e955afdf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0569000000-5bf604085f3f754ebeb8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-b75f3a06f0da46a11658	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a4i-0920000000-1b968a6e45d46948fa6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0009000000-6471984819e50d4244c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0596-0980000000-7dcc359382ff0ab275e6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01c3-0394000000-a68ff8b23fb3e72a3839	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0159000000-8daa12d259117e8249a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-0091000000-49724120fa7b66dc3b3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-3940000000-1d3df6978b0eacae5e5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06si-4295000000-5c34ca9f4d451e556c9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-3592000000-375e32dae9d8734826d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-1910000000-6d05c8ed2b771d3fed14	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

DB11446

HMDB ID

HMDB0031812

FooDB ID

FDB008486

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Oxfendazole (CHEM017878)

Structure for CHEM017878: Oxfendazole