Fluoxastrobin (CHEM003472)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (50)XML
Record Information
Version1.0
Creation Date2014-08-29 06:51:43 UTC
Update Date2026-03-31 17:02:45 UTC
Accession NumberCHEM003472
Identification
Common NameFluoxastrobin
ClassSmall Molecule
DescriptionFluoxastrobin is an exogenous organic compound with the formula C21H16ClFN4O5 and an average molecular weight of 458.83 g/mol. At room temperature, this substance exists as a solid. Fluoxastrobin belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This compound is recorded as being found in or released from two sources: pesticides used in agriculture and land management, and drinking water and water supply. Exposure to fluoxastrobin can occur through inhalation, oral ingestion, or touch. In biological systems, the compound is associated with 17 recorded protein targets, including the transcription factor Jun (JUN), tumor necrosis factor receptor superfamily member 10B (TNFRSF10B), hypoxia-inducible factor 1-alpha (HIF1A), and nuclear receptor subfamily 1 group I member 3 (NR1I3), along with 13 other proteins.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Ether
  • Food Toxin
  • Fungicide
  • Organic Compound
  • Organochloride
  • Organofluoride
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H16ClFN4O5
Average Molecular Mass458.827 g/mol
Monoisotopic Mass458.079 g/mol
CAS Registry Number361377-29-9
IUPAC NameNot Available
Traditional Name[(2-{[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxy}phenyl)(5,6-dihydro-1,4,2-dioxazin-3-yl)methylidene](methoxy)amine
SMILESCON=C(C1=NOCCO1)C1=CC=CC=C1OC1=C(F)C(OC2=CC=CC=C2Cl)=NC=N1
InChI IdentifierInChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3
InChI KeyUFEODZBUAFNAEU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDiarylethers
Alternative Parents
Substituents
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Chlorobenzene
  • Halobenzene
  • Halopyrimidine
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Organochloride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
  • Mitochondrion
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 Solubility0.004 g/LALOGPS
logP4.16ALOGPS
logP5.22ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)0.073ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area96.65 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity112.73 m³·mol⁻¹ChemAxon
Polarizability42.12 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3329500000-7443a94363370df2afceSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0100900000-7b089c3f7e63918cb337Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9101200000-61412827ed2094c5245fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ugi-5659200000-807cb139b07b39e46109Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0400900000-e344f97bbb9c85b0be08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufs-2927100000-7470a60b457c095977c6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0r00-9741100000-ec59b0725770fe4fb6acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0000900000-0bdf83ded7e6c20ee80cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-0005900000-566314f7d48874515a16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ikc-0129300000-9154070a88aaeb78c507Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0001900000-5ff4a4122aae9fc77a2bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-2009400000-c206538392b6ce193d49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9225000000-90f9c6d31c7706295f88Spectrum
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 IDHMDB0252394
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26461630
ChEBI IDNot Available
PubChem Compound ID53395436
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available