Novaluron (CHEM003481)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (6)XML
Record Information
Version1.0
Creation Date2014-08-29 06:51:44 UTC
Update Date2016-11-09 01:09:09 UTC
Accession NumberCHEM003481
Identification
Common NameNovaluron
ClassSmall Molecule
DescriptionNovaluron 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
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[({3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}amino)carbonyl]-2,6-difluorobenzamideChEBI
RimonChEBI
1-(3-chloro-4-(1,1,2-trifluoro-2-Trifluoromethoxyethoxy)phenyl)-3-(2,6-difluorobenzoyl)ureaMeSH
Rimon ec-10MeSH
Chemical FormulaC17H9ClF8N2O4
Average Molecular Mass492.705 g/mol
Monoisotopic Mass492.012 g/mol
CAS Registry Number116714-46-6
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
SMILESOC(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 IdentifierInChI=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 KeyNJPPVKZQTLUDBO-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol 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 FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP5.77ALOGPS
logP7.4ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)2.23ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.64 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity90.68 m³·mol⁻¹ChemAxon
Polarizability36.91 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0a4l-0900000000-7b5b0dade2c43d3fba16Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , negativesplash10-053r-9405200000-6a4110004c11791b5cccSpectrum
LC-MS/MSLC-MS/MS Spectrum - NA , negativesplash10-05gi-5406900000-de2fad8c8161466509f8Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , negativesplash10-0ab9-0209700000-f0bbdc0946c8a8f66828Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , negativesplash10-05fr-0204900000-bd3521813fc9e7158d37Spectrum
LC-MS/MSLC-MS/MS Spectrum - NA , negativesplash10-0uk9-0138900000-86230266df1e3feda377Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0704900000-19a03abb77c78dda48baSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0902100000-b1bcf3b85c3c70ee2099Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-0900000000-a5690ffa4fae01781eddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6u-0409400000-454ec0eb088610821068Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a70-0916200000-92e1ba3234d1fac36a95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-1910000000-15a693e28777b8dfa0beSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesThis is a man-made compound that is used as a pesticide.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNovaluron
Chemspider IDNot Available
ChEBI ID39385
PubChem Compound ID93541
Kegg Compound IDC18875
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available