ContaminantDB: Fluazuron

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:48:20 UTC

Update Date

2016-11-09 01:15:55 UTC

Accession Number

CHEM019081

Identification

Common Name

Fluazuron

Class

Small Molecule

Description

An N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,6-difluorobenzoyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-chloro-3-{oxy}phenyl group. It is used to control ticks in cattle.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4-Chloro-3-((3-chloro-5-(trifluoromethyl)-2-pyridyl)oxy)phenyl)-3-(2,6-difluorobenzoyl)urea	ChEBI
Acatak pour-ON	Kegg
Acatak	MeSH
Fluazuron	MeSH

Chemical Formula

C₂₀H₁₀Cl₂F₅N₃O₃

Average Molecular Mass

506.210 g/mol

Monoisotopic Mass

505.002 g/mol

CAS Registry Number

86811-58-7

IUPAC Name

{[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

Traditional Name

{[(4-chloro-3-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol

SMILES

OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=CC(OC2=C(Cl)C=C(C=N2)C(F)(F)F)=C(Cl)C=C1

InChI Identifier

InChI=1S/C20H10Cl2F5N3O3/c21-11-5-4-10(29-19(32)30-17(31)16-13(23)2-1-3-14(16)24)7-15(11)33-18-12(22)6-9(8-28-18)20(25,26)27/h1-8H,(H2,29,30,31,32)

InChI Key

YOWNVPAUWYHLQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-benzoyl-N'-phenylureas

Alternative Parents

Substituents

N-benzoyl-n'-phenylurea
Diaryl ether
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Phenol ether
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl chloride
Pyridine
Aryl halide
Heteroaromatic compound
Vinylogous halide
Carbonic acid derivative
Urea
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Organic nitrogen compound
Alkyl halide
Alkyl fluoride
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organochloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:39374 )
organochlorine acaricide (CHEBI:39374 )
organofluorine acaricide (CHEBI:39374 )

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	0.00065 g/L	ALOGPS
logP	5.28	ALOGPS
logP	7.13	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.52 m³·mol⁻¹	ChemAxon
Polarizability	41.56 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	splash10-0a4i-0402090000-b1436d971c9d3823a5bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0902010000-53ad330a72942e194542	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1901000000-e2892d8401a44075753a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uk9-0408090000-97cb13dadeb69f40d798	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-0609020000-ecf17c564a4d23528144	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-11b9-2902000000-696f2677168d0b29aa88	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

39374

PubChem Compound ID

65651

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

Fluazuron (CHEM019081)

Structure for CHEM019081: Fluazuron