ContaminantDB: Chlorfluazuron

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:36:06 UTC

Update Date

2026-03-31 17:53:54 UTC

Accession Number

CHEM017748

Identification

Common Name

Chlorfluazuron

Class

Small Molecule

Description

Contaminant Sources

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
Chlorofluzuron	MeSH
N-(4-(3-Chloro-5-trifluoromethyl-2-pyridyloxy)-3,5-dichlorophenyl)-N(1)-(2,6-difluorobenzoyl)urea	MeSH
2,4-IKI	MeSH
N-(2,6-Difluorobenzoyl)-n'-(3,5-dichloro-4-(3-chloro-5-trifluoromethyl-2-pyridyloxy)pheyl)urea	MeSH

Chemical Formula

C₂₀H₉Cl₃F₅N₃O₃

Average Molecular Mass

540.650 g/mol

Monoisotopic Mass

538.963 g/mol

CAS Registry Number

71422-67-8

IUPAC Name

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

Traditional Name

{[(3,5-dichloro-4-{[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(Cl)=C(OC2=C(Cl)C=C(C=N2)C(F)(F)F)C(Cl)=C1

InChI Identifier

InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)

InChI Key

UISUNVFOGSJSKD-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
Phenoxy compound
1,3-dichlorobenzene
Phenol ether
Benzoyl
Fluorobenzene
Chlorobenzene
Halobenzene
Aryl halide
Aryl fluoride
Pyridine
Aryl chloride
Vinylogous halide
Heteroaromatic compound
Carbonic acid derivative
Urea
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organooxygen compound
Alkyl halide
Alkyl fluoride
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organofluoride
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

organochlorine insecticide (CHEBI:39370 )
dichlorobenzene (CHEBI:39370 )
organofluorine insecticide (CHEBI:39370 )
benzoylurea insecticide (CHEBI:39370 )
Pesticides (C18426 )

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	0.00042 g/L	ALOGPS
logP	5.75	ALOGPS
logP	7.73	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	-0.88	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	116.33 m³·mol⁻¹	ChemAxon
Polarizability	44.13 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	splash10-000i-0401090000-23ba73a1e57685b074d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0902010000-2ae73ed32f7135dc4b8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0901000000-9d99b6c4924cc9e14629	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0407090000-492d892be71c67463b53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgr-0907030000-b797b164eb0645e01d6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-1902000000-a575d44869f0b2ac2570	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

39370

PubChem Compound ID

91708

Kegg Compound ID

C18426

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorfluazuron (CHEM017748)

Structure for CHEM017748: Chlorfluazuron