ContaminantDB: Novaluron

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (6)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:44 UTC

Update Date

2026-03-26 21:31:11 UTC

Accession Number

CHEM003481

Identification

Common Name

Novaluron

Class

Small Molecule

Description

Novaluron is a chemical with pesticide properties, belonging to the class of new insect growth regulators used to control a range of pests including Lepidoptera, Coleoptera, and Diptera. It is a chitin synthesis inhibitor, with stomach action and some contact activity. In the United States, the compound has been used on food crops, including apples, potatoes, brassicas, ornamentals and cotton. The US Environmental Protection Agency and the Canadian Pest Management Regulatory Agency consider novaluron to pose low risk to the environment and non-target organisms, and value it an important option for integrated pest management that should decrease reliance on organophosphorus, carbamate and pyrethroid insecticides.

Contaminant Sources

STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ether
Food Toxin
Insecticide
Organic Compound
Organochloride
Organofluoride
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamide	ChEBI
Rimon	ChEBI
1-(3-chloro-4-(1,1,2-trifluoro-2-Trifluoromethoxyethoxy)phenyl)-3-(2,6-difluorobenzoyl)urea	MeSH
Rimon ec-10	MeSH

Chemical Formula

C₁₇H₉ClF₈N₂O₄

Average Molecular Mass

492.705 g/mol

Monoisotopic Mass

492.012 g/mol

CAS Registry Number

116714-46-6

IUPAC Name

[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

Traditional Name

[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}-C-hydroxycarbonimidoyl)imino](2,6-difluorophenyl)methanol

SMILES

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

InChI Identifier

InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

InChI Key

NJPPVKZQTLUDBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Trihalomethane
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alkyl fluoride
Organochloride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Halomethane
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:39385 )
aromatic ether (CHEBI:39385 )
monochlorobenzenes (CHEBI:39385 )
benzoylurea insecticide (CHEBI:39385 )
Pesticides (C18875 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0011 g/L	ALOGPS
logP	5.77	ALOGPS
logP	7.4	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.68 m³·mol⁻¹	ChemAxon
Polarizability	36.91 Å³	ChemAxon
Number of Rings	2	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	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , positive	splash10-0a4l-0900000000-7b5b0dade2c43d3fba16	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-053r-9405200000-6a4110004c11791b5ccc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-05gi-5406900000-de2fad8c8161466509f8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-0ab9-0209700000-f0bbdc0946c8a8f66828	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-05fr-0204900000-bd3521813fc9e7158d37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - NA , negative	splash10-0uk9-0138900000-86230266df1e3feda377	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0704900000-19a03abb77c78dda48ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-0902100000-b1bcf3b85c3c70ee2099	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066u-0900000000-a5690ffa4fae01781edd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6u-0409400000-454ec0eb088610821068	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a70-0916200000-92e1ba3234d1fac36a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-1910000000-15a693e28777b8dfa0be	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

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

Novaluron

Chemspider ID

Not Available

ChEBI ID

39385

PubChem Compound ID

93541

Kegg Compound ID

C18875

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Novaluron (CHEM003481)

Structure for CHEM003481: Novaluron