Fluquinconazole (CHEM008286)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:42:46 UTC
Update Date2026-08-19 18:03:55 UTC
Accession NumberCHEM008286
Identification
Common NameFluquinconazole
ClassSmall Molecule
DescriptionA member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant Type
  • Pesticide
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinoneChEBI
FluquinconazoleMeSH
Chemical FormulaC16H8Cl2FN5O
Average Molecular Mass376.170 g/mol
Monoisotopic Mass375.009 g/mol
CAS Registry Number136426-54-5
IUPAC Name3-(2,4-dichlorophenyl)-6-fluoro-2-(1,2,4-triazol-1-yl)quinazolin-4-one
Traditional Namefluquinconazole
SMILESFC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1
InChI IdentifierInChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
InChI KeyIJJVMEJXYNJXOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolinamines
Alternative Parents
Substituents
  • Quinazolinamine
  • 1,3-dichlorobenzene
  • Chlorobenzene
  • Halobenzene
  • Pyrimidone
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyrimidine
  • Benzenoid
  • Azole
  • 1,2,4-triazole
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP3.19ALOGPS
logP3.67ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-0.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.38 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity104.91 m³·mol⁻¹ChemAxon
Polarizability33.76 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-38d0260e67e0d670ba4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-439d2d13de8aeccb5e39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002k-3319000000-b15f753fe2f1d490a1ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-ba12a7cc41ce428fb32fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-1c57137f27909742db8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0019000000-00d808f43d729857e6b1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID83923
PubChem Compound ID86417
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23993516
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24861743