Showing Compound Card for Etridiazole (CDB006277)

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Record Information
Version1.0
Created at2020-07-28 20:24:28 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006277
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameEtridiazole
DescriptionEtridiazole, also known as banrot or echlomezole, belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Etridiazole is an extremely weak basic (essentially neutral) compound (based on its pKa). Etridiazole is a potentially toxic compound. Trichloroacetonitrile is an organic compound with the formula CCl3CN. It is used commercially as a precursor to the fungicide etridiazole. It is a colourless liquid, although commercial samples often are brownish. It is prepared by dehydration of trichloroacetamide.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Aethoxy-3-trichlormethyl-1,2,4-thiadiazolChEBI
5-Ethoxy-3-trichloromethyl-1,2,4-thiadiazoleChEBI
BanrotChEBI
EchlomezoleChEBI
Olin mathieson 2,424ChEBI
OM 2424ChEBI
PansoilChEBI
PlanvateChEBI
TerracoatChEBI
TerrazoleChEBI
Planvic acidGenerator
EthazoleMeSH
EtridiazolMeSH
Chemical FormulaC5H5Cl3N2OS
Average Molecular Weight247.53
Monoisotopic Molecular Weight245.918816603
IUPAC Name5-ethoxy-3-(trichloromethyl)-1,2,4-thiadiazole
Traditional Namekoban
CAS Registry Number2593-15-9
SMILES
CCOC1=NC(=NS1)C(Cl)(Cl)Cl
InChI Identifier
InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3
InChI KeyKQTVWCSONPJJPE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Thiadiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • 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
logP3.25ALOGPS
logP3.24ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.9 m³·mol⁻¹ChemAxon
Polarizability20.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-03e9-4950000000-09f60a4b526eeb96214d2014-10-20View Spectrum
Predicted GC-MSEtridiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEtridiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1090000000-18df979b022fafc9e2d02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0290000000-71ede1dc9e8bccbc6a7d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9420000000-44572376063021448d9a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-4190000000-4c973e86eb8f4edaff2b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f6x-2490000000-8f762e4b076789e151e82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0c0a-3900000000-90150c1122c6a1c524ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-5dc2937a5731bb7e6b242021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-5dc2937a5731bb7e6b242021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0032-5920000000-b3d65f14f32b64d098042021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-d2dd751e8404a61869fd2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1090000000-9358e556bb24a2ba55902021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ldl-7190000000-50e147ba187364c78e162021-10-12View 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 IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18460
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEtridiazole
METLIN IDNot Available
PubChem Compound17432
PDB IDNot Available
ChEBI ID81761
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 ]