Showing Compound Card for Fludioxonil (CDB006193)

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Record Information
Version1.0
Created at2020-07-28 20:14:56 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006193
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameFludioxonil
DescriptionFludioxonil belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on Fludioxonil.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H6F2N2O2
Average Molecular Weight248.185
Monoisotopic Molecular Weight248.039733856
IUPAC Name4-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
Traditional Namefludioxonil
CAS Registry Number131341-86-1
SMILES
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N
InChI Identifier
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
InChI KeyMUJOIMFVNIBMKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Organic oxygen compound
  • Alkyl fluoride
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic nitrogen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.03ALOGPS
logP3.57ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)14.66ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.51 m³·mol⁻¹ChemAxon
Polarizability21.28 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0f92-4940000000-055599e2269a63b77dfa2014-09-20View Spectrum
Predicted GC-MSFludioxonil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFludioxonil, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 17V, negativesplash10-001i-0910000000-fc264b5babec0561f0672020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 7V, negativesplash10-0002-0090000000-502cf0e962d512d00b1e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 14V, negativesplash10-0002-0090000000-502cf0e962d512d00b1e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 22V, negativesplash10-0002-0090000000-0ea438b1908bc390de032020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 29V, negativesplash10-0002-0790000000-f8c17b848606152178082020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 37V, negativesplash10-003r-0910000000-33f1b8975bce4d67115f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 44V, negativesplash10-0fur-0900000000-fbc96225ddc5b2c696c02020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-001i-0910000000-fc264b5babec0561f0672021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-0090000000-502cf0e962d512d00b1e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-0090000000-eeff220f22f8029498142021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0fur-0900000000-fbc96225ddc5b2c696c02021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0v0r-1900000000-a1835abb6f655f364f4d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0002-0090000000-62a1fe110d3ec5b90ad22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0fw9-0900000000-43a0209116414cb36c492021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-000t-0940000000-936bc6f8fe9501603e5a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-0090000000-9942cd50527c67cb13382021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0002-0090000000-4cd36cdca3a8fc7857a72021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0fc0-0900000000-30a52669822ed6273ff82021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0002-0290000000-16022b9a09fd313355e02021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-3fa0e0bfc87be1e2eba82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006t-0090000000-89248d1ca431e1c41f882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-2910000000-7b318aaf0a9f5a2f584a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-e6a426e782b8540dd3f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-cec13a72188fb02820ac2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001r-2910000000-5cc42890561192779c6d2016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, DMSO-d6, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0252328
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID77916
KEGG Compound IDC18462
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFludioxonil
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID81763
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]