ContaminantDB: Fuberidazole

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:44:23 UTC

Update Date

2016-11-09 01:09:20 UTC

Accession Number

CHEM004417

Identification

Common Name

Fuberidazole

Class

Small Molecule

Description

A ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals.

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(2'-Furyl)-benzimidazole	ChEBI
2-(2-Furanyl)-1H-benzimidazole	ChEBI
2-(2-Furyl)benzimidazole	ChEBI
2-(Furan-2-yl)-benzimidazole	ChEBI
BAY 33172	ChEBI
Bayer 33172	ChEBI
Fuberidatol	ChEBI
Fuberidazol	ChEBI
Fubridazole	ChEBI
Furidazol	ChEBI
Furidazole	ChEBI
Fuberidazole	MeSH

Chemical Formula

C₁₁H₈N₂O

Average Molecular Mass

184.198 g/mol

Monoisotopic Mass

184.064 g/mol

CAS Registry Number

3878-19-1

IUPAC Name

2-(furan-2-yl)-1H-1,3-benzodiazole

Traditional Name

2-(furan-2-yl)-1H-1,3-benzodiazole

SMILES

N1C2=CC=CC=C2N=C1C1=CC=CO1

InChI Identifier

InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

InChI Key

UYJUZNLFJAWNEZ-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

Benzimidazole
Benzenoid
Heteroaromatic compound
Imidazole
Furan
Azole
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

furans (CHEBI:81926 )
ring assembly (CHEBI:81926 )
benzimidazoles (CHEBI:81926 )
benzimidazole fungicide (CHEBI:81926 )
Pesticides (C18737 )

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	2.84	ALOGPS
logP	2.34	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	3.93	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.46 m³·mol⁻¹	ChemAxon
Polarizability	19.67 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-bde932ec674622762e12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-3ed65a88c74652bbf623	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9700000000-5b4924f8240e31511bad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-ae4dea7b42db627dfc6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-efa853aab0d8bc701e64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-4900000000-b8f6fc9e01ad01aed66b	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

Fuberidazole

Chemspider ID

Not Available

ChEBI ID

81926

PubChem Compound ID

19756

Kegg Compound ID

C18737

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20396835

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22648814

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24380615

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24528840

Fuberidazole (CHEM004417)

Structure for CHEM004417: Fuberidazole