Showing Compound Card for Bifenazate (CDB006203)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:15:33 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006203
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBifenazate
DescriptionBifenazate, also known as bifenazic acid, belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. It is non-irritating to skin and minimally irritating to eyes. Bifenazate is an extremely weak basic (essentially neutral) compound (based on its pKa). Bifenazate is a potentially toxic compound. Bifenazate is negative for mutagenic potential in a battery of required mutagenicity studies. Bifenazate possesses low acute toxicity by all routes of exposure (Category IV) with no evidence of dermal sensitization potential. Bifenazate is a pesticide use for control of mite pests on greenhouse, shadehouse, nursery, field, landscape and interiorscape grown ornamental plants.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(4-Methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylic acid 1-methylethyl esterChEBI
Isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylateChEBI
2-(4-Methoxy(1,1'-biphenyl)-3-yl)hydrazinecarboxylate 1-methylethyl esterGenerator
Isopropyl 2-(4-methoxybiphenyl-3-yl)hydrazinecarboxylic acidGenerator
Bifenazic acidGenerator
Chemical FormulaC17H20N2O3
Average Molecular Weight300.3523
Monoisotopic Molecular Weight300.147392516
IUPAC NameN'-{4-methoxy-[1,1'-biphenyl]-3-yl}(propan-2-yloxy)carbohydrazide
Traditional Namefloramite
CAS Registry Number149877-41-8
SMILES
COC1=C(NNC(=O)OC(C)C)C=C(C=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)
InChI KeyVHLKTXFWDRXILV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBiphenyls and derivatives
Direct ParentBiphenyls and derivatives
Alternative Parents
Substituents
  • Biphenyl
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenylhydrazine
  • Phenol ether
  • Alkyl aryl ether
  • Carbonic acid derivative
  • Ether
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen 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
logP3.31ALOGPS
logP3.95ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)13.69ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area59.59 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity86.54 m³·mol⁻¹ChemAxon
Polarizability32.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0f6t-2911000000-afff18cfccc6ae632d102014-10-20View Spectrum
Predicted GC-MSBifenazate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-0049000000-4f5710f624d7de8832412020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-0489000000-6e7624fa9659de75ea6c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00di-0039000000-19f184e0a252cf343f632020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00dj-0900000000-7a14c08af289250d2c052020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00dj-0900000000-20e547f73688ca99a1672020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0g4j-0900000000-218dd11af79cda204e182020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0r03-3093000000-568c60b7783723b3e9622016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-1190000000-2adb312d076c3f6dc3d32016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9430000000-07fe5ca631f6f4533f8a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-2190000000-b2d94644b7d280ba82932016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-1190000000-95a387be7523db71e7da2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6960000000-079a0a6d49c77a38c5bc2016-08-03View Spectrum
NMR
TypeDescriptionView
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 IDC18589
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound176879
PDB IDNot Available
ChEBI ID38660
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 ]
  2. Cuypers E, Vanhove W, Gotink J, Bonneure A, Van Damme P, Tytgat J: The use of pesticides in Belgian illicit indoor cannabis plantations. Forensic Sci Int. 2017 Aug;277:59-65. doi: 10.1016/j.forsciint.2017.05.016. Epub 2017 May 25. [PubMed:28609661 ]