ContaminantDB: Flufenoxuron

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:37:10 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017766

Identification

Common Name

Flufenoxuron

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(((4-(2-Chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide	ChEBI
1-(4-(2-chloro-4-(Trifluromethyl)phenoxy)-2-fluorophenyl)-3-(2,6-difluorobenzoyl)urea	MeSH
Flufenoxuron	MeSH

Chemical Formula

C₂₁H₁₁ClF₆N₂O₃

Average Molecular Mass

488.770 g/mol

Monoisotopic Mass

488.036 g/mol

CAS Registry Number

101463-69-8

IUPAC Name

[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

Traditional Name

[({4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

SMILES

OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C=C(OC2=C(Cl)C=C(C=C2)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

InChI Key

RYLHNOVXKPXDIP-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
Diphenylether
Diaryl ether
2-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Trifluoromethylbenzene
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Halobenzene
Chlorobenzene
Fluorobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Vinylogous halide
Carbonic acid derivative
Urea
Carboxylic acid derivative
Ether
Alkyl fluoride
Organohalogen compound
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:39382 )
difluorobenzene (CHEBI:39382 )
monofluorobenzenes (CHEBI:39382 )
(trifluoromethyl)benzenes (CHEBI:39382 )
benzoylurea insecticide (CHEBI:39382 )
Pesticides (C18430 )

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	0.00061 g/L	ALOGPS
logP	5.3	ALOGPS
logP	7.29	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	108.78 m³·mol⁻¹	ChemAxon
Polarizability	40.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-0907100000-83cf3c4c7468e8c64a2b	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0fc3-0944000000-afa4c34f357e0a2be545	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4l-0900000000-afb3194dea378bdd3b99	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0zi9-0926800000-ddb86b46e8410bca7682	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-270b079d1c1e98c3eeb2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-0200900000-290c9613c96c53ca7c60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-0900000000-27a0bde7502a6aa2137b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-0900000000-9daa3c9161ab759feead	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0zir-0539000000-785f8859e2a74ab1f2a9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-0209200000-bb0e26bf9422c19c5514	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-052f-0900000000-2d521d4a5bffaaef214d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0201900000-b78b1bb06bfdbe5aa82d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0301900000-5bba4a07dc9720a00878	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0902100000-782a2f1de28399e60735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-0901000000-f2b8ae0ca5e681499336	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0306900000-f50751290a881e55fc92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zg0-0809400000-147ea87301f3ad58f925	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0229-2912000000-6d84d1e9b65163482a74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0900400000-b592c71b246b7969be28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-0900000000-99f5e9c160f0a0d71d59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-1901000000-59ec110b5b2030ed8350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f76-9105500000-5932b11523944f60387d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6x-9108000000-c1130f172a293d069ad3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9020100000-6002601c8ab3fa58bc0d	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

HMDB0252332

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Flufenoxuron (CHEM017766)

Structure for CHEM017766: Flufenoxuron