Showing Compound Card for Pyridaben (CDB006271)

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Record Information
Version1.0
Created at2020-07-28 20:24:06 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006271
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePyridaben
DescriptionPyridaben, also known as sanmite, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Pyridaben.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Chloro-2-(1,1-dimethylethyl)-5-(((4-(1,1-dimethylethyl)phenyl)methyl)thio)-3(2H)-pyridazinoneChEBI
SanmiteChEBI
2-Tert-butyl-5-(4-tert-butyl-benzylthio)-4-chloropyridazin-3(2H)-oneMeSH
Chemical FormulaC19H25ClN2OS
Average Molecular Weight364.933
Monoisotopic Molecular Weight364.137611829
IUPAC Name2-tert-butyl-5-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-chloro-2,3-dihydropyridazin-3-one
Traditional Namepyridaben
CAS Registry Number96489-71-3
SMILES
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O
InChI Identifier
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
InChI KeyDWFZBUWUXWZWKD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aryl thioether
  • Pyridazinone
  • Alkylarylthioether
  • Aryl chloride
  • Aryl halide
  • Pyridazine
  • Vinylogous thioester
  • Heteroaromatic compound
  • Lactam
  • Azacycle
  • Thioether
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP5.52ALOGPS
logP5.2ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity105.53 m³·mol⁻¹ChemAxon
Polarizability38.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0002-0901000000-6293bd206d65f770c9802014-10-20View Spectrum
Predicted GC-MSPyridaben, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPyridaben, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0a4i-0009000000-5f4755977cad1dfdc13f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0a4j-0309000000-8d10e240f475ede0d2472020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-0002-0900000000-07cc27e240b9f79705422020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-000t-0900000000-9182df75efb26f2cdcdb2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 28V, positivesplash10-0002-0903000000-9cb6e5154bb3bffc0c212020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-0159-0900000000-43432569f53b3de8ac9c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-015a-0900000000-1f92c2e392b74bdb3f732021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0002-0902000000-703f90b510ace30b49752021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0a4i-0009000000-79889298db9601e5a0422021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0002-0900000000-fabc24c805bbb32e4b702021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0002-0900000000-65e73bc48a8675df33b62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-000t-0900000000-9182df75efb26f2cdcdb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0002-0900000000-07cc27e240b9f79705422021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-5f4755977cad1dfdc13f2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0a4j-0309000000-8d10e240f475ede0d2472021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-0009000000-3b8740ee98b8eeed32c02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-0619000000-beaa9edd8a24e66612fb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0922000000-cfcf24cf44625840aafb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-f0c4bf7a4e461477c4292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-2935000000-e9c1f257b398deb99bd12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-4900000000-fc406ae7d9987403d1cd2016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256960
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID82852
KEGG Compound IDC18614
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID38626
References
General References
  1. Moulins JR, Blais M, Montsion K, Tully J, Mohan W, Gagnon M, McRitchie T, Kwong K, Snider N, Blais DR: Multiresidue Method of Analysis of Pesticides in Medical Cannabis. J AOAC Int. 2018 Nov 1;101(6):1948-1960. doi: 10.5740/jaoacint.17-0495. Epub 2018 May 29. [PubMed:29843862 ]