Showing Compound Card for Teflubenzuron (CDB006201)

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Record Information
Version1.0
Created at2020-07-28 20:15:26 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006201
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTeflubenzuron
Descriptionteflubenzuron belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. teflubenzuron is an extremely weak basic (essentially neutral) compound (based on its pKa). A N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 3,5-dichloro-2,4-difluorophenyl group at the terminal nitrogen atom.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(3,5-Dichloro-2,4-difluorophenyl)-3-(2,6-difluorobenzoyl)ureaChEBI
N-{[(3,5-dichloro-2,4-difluorophenyl)amino]carbonyl}-2,6-difluorobenzamideChEBI
CME 134MeSH
N-(((3,5-dichloro-2,4-Difluorophenyl)amino)carbonyl)-2,6-difluorobenzamideMeSH
NomoltMeSH
Chemical FormulaC14H6Cl2F4N2O2
Average Molecular Weight381.11
Monoisotopic Molecular Weight379.9742455
IUPAC Name{[(3,5-dichloro-2,4-difluorophenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol
Traditional Name{[(3,5-dichloro-2,4-difluorophenyl)-C-hydroxycarbonimidoyl]imino}(2,6-difluorophenyl)methanol
CAS Registry NumberNot Available
SMILES
OC(N=C(O)C1=C(F)C=CC=C1F)=NC1=C(F)C(Cl)=C(F)C(Cl)=C1
InChI Identifier
InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
InChI KeyCJDWRQLODFKPEL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Fluorobenzene
  • Aryl chloride
  • Aryl fluoride
  • Aryl halide
  • Carboximidic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.94ALOGPS
logP5.66ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)1.76ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.59 m³·mol⁻¹ChemAxon
Polarizability30.64 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSTeflubenzuron, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 26V, positivesplash10-0a4i-0900000000-950bb92a78862760ed172020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 11V, positivesplash10-001i-0409000000-e306e4a216f74a68be112020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 22V, positivesplash10-0a4i-0900000000-b1d8aecbed57603954f42020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 34V, positivesplash10-0a4l-0900000000-1a629a6d23f59a25160c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 45V, positivesplash10-0006-0900000000-3e5b786024cf254665892020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 56V, positivesplash10-0006-0900000000-b1da3d58944b5a5a41a52020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 68V, positivesplash10-0006-0900000000-115b6e902d1983a7f2132020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 22V, negativesplash10-014i-0090000000-83a1fea7f7418c1a77272020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 45V, negativesplash10-014i-0090000000-52a2cf584949b31bd7882020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 56V, negativesplash10-014i-0090000000-52a2cf584949b31bd7882020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , negativesplash10-0002-0913000000-54047be577f3fc25248f2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0419000000-4c951ef1de6e50f067d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0911000000-b14f8dfbdf6d0e5e869e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-0920000000-3a3d7da2f9bcdb301f302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004j-0819000000-3e18d3517a3415e91a5e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0912000000-5f9d69b4c02c8b8a04882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1910000000-ebc52cbfd03384156f782016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18437
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91734
PDB IDNot Available
ChEBI ID39387
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 ]