Showing Compound Card for Fenpyroximate (CDB006209)

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Record Information
Version1.0
Created at2020-07-28 20:15:54 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006209
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameFenpyroximate
Descriptionfenpyroximate, also known as fenpyroximic acid, 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. fenpyroximate is a moderately basic compound (based on its pKa). fenpyroximate is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
t-Butyl (e)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluateChEBI
t-Butyl (e)-a-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluateGenerator
t-Butyl (e)-a-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluic acidGenerator
t-Butyl (e)-alpha-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluic acidGenerator
t-Butyl (e)-α-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluateGenerator
t-Butyl (e)-α-(1,3-dimethyl-5-phenoxypyrazol-4-ylmethyleneaminooxy)-p-toluic acidGenerator
Fenpyroximic acidGenerator
FenperoximateMeSH
Chemical FormulaC24H27N3O4
Average Molecular Weight421.4889
Monoisotopic Molecular Weight421.200156367
IUPAC Nametert-butyl 4-({[(E)-[(1,3-dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene]amino]oxy}methyl)benzoate
Traditional Namefenpyroximate
CAS Registry Number134098-61-6
SMILES
[H]\C(=N/OCC1=CC=C(C=C1)C(=O)OC(C)(C)C)C1=C(OC2=CC=CC=C2)N(C)N=C1C
InChI Identifier
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
InChI KeyYYJNOYZRYGDPNH-MFKUBSTISA-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
  • Benzoate ester
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Pyrazole
  • Azole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP5.25ALOGPS
logP5ChemAxon
logS-5.4ALOGPS
pKa (Strongest Basic)2.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area74.94 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity130.38 m³·mol⁻¹ChemAxon
Polarizability46.93 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFenpyroximate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-1019700000-d24bb55c47b090142bd62016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-3149200000-cf204bcc13cb203d38042016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08fr-7292000000-94b484bda2962d8d4f452016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2004900000-f8c6e266428afd284a642016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-2493200000-b46bf0df69987aded3ce2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-9421000000-395e974fb8420f32a93d2016-08-03View 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 IDC11098
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9576412
PDB IDNot Available
ChEBI ID5011
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 ]