Showing Compound Card for Clofentezine (CDB006257)

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Record Information
Version1.0
Created at2020-07-28 20:23:14 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006257
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameClofentezine
DescriptionClofentezine, also known as bisclofentazin or apollo, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. It acts primarily as an ovicide, with some activity on early motile stages. Clofentezine does not pose a high toxicity risk to humans. Clofentezine is an extremely weak basic (essentially neutral) compound (based on its pKa). Clofentezine is a potentially toxic compound. Used on a wide range of crops – apples, pears, stone fruit, nuts, ornamentals, almonds etc. Clofentezine is an acaricide used for the residual control of mites. However, there is an increase of incidences of thyroid adenomas, adenocarcinomas, thyroid hyperplasia, agglomeration of colloid and thyroid hormones in rats receiving prolonged treatment of high dose of clofentezine. The main toxicological effects seen in studies in rats and dogs were hepatotoxicity and changes to the thyroid, including follicular hyperplasia. The examination also included tests for hearing, lung function, urine analysis and blood tests when these were considered appropriate. The medical examination included an extensive physical examination (including height, body weight, skin, ear, nose and throat, and respiratory, nervous, alimentary, reticulo-endothelial and cardiovascular systems, and locomotion) and specific tests for blood pressure and vision.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,6-Bis(O-chlorophenyl)-1,2,4,5-tetrazineChEBI
ApolloChEBI
BisclofentazinChEBI
BisclofentazineChEBI
3,6-Bis(2-chlorophenyl)-1,2,4,5-tetrazineMeSH
BisclofentezinMeSH
Chemical FormulaC14H8Cl2N4
Average Molecular Weight303.146
Monoisotopic Molecular Weight302.01260169
IUPAC Namebis(2-chlorophenyl)-1,2,4,5-tetrazine
Traditional Nameclofentezine
CAS Registry Number74115-24-5
SMILES
ClC1=CC=CC=C1C1=NN=C(N=N1)C1=CC=CC=C1Cl
InChI Identifier
InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H
InChI KeyUXADOQPNKNTIHB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • Tetrazine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen 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
logP3.4ALOGPS
logP4.15ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area51.56 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity103.86 m³·mol⁻¹ChemAxon
Polarizability29.02 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSClofentezine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSClofentezine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-d220243ff8b5138ff8242016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-fcadec4c8a6f9a65a53c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-2029000000-2685aaac0dd41b2dc3512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-c5e3262bb5e4d5d156ba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-b515553871be1b93cf5e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0159000000-29ce81bd30d833922e4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0019000000-1d055bbed57f3855c6542021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0009000000-81653b4efc705ac4d11f2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0195000000-4107a63322ff2f2f83912021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-bf3df37cdb42b506ae322021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-bf3df37cdb42b506ae322021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0029000000-11cad6c233fe93118e972021-10-12View 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 IDC18576
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73670
PDB IDNot Available
ChEBI ID39315
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 ]