Showing Compound Card for Boscalid (CDB006189)

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Record Information
Version1.0
Created at2020-07-28 20:14:42 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006189
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameBoscalid
DescriptionBoscalid belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. Based on a literature review a significant number of articles have been published on Boscalid.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-3-pyridinecarboxamideChEBI
2-Chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)pyridine-3-carboxamideChEBI
2-chloro-N-(4-Chlorobiphenyl-2-yl)nicotinamideMeSH
Chemical FormulaC18H12Cl2N2O
Average Molecular Weight343.207
Monoisotopic Molecular Weight342.03266843
IUPAC Name2-chloro-N-{4'-chloro-[1,1'-biphenyl]-2-yl}pyridine-3-carboxamide
Traditional Nameboscalid
CAS Registry Number188425-85-6
SMILES
ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1
InChI Identifier
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
InChI KeyWYEMLYFITZORAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAromatic anilides
Alternative Parents
Substituents
  • Aromatic anilide
  • Chlorinated biphenyl
  • Biphenyl
  • Nicotinamide
  • Pyridinecarboxamide
  • Pyridine carboxylic acid or derivatives
  • Chlorobenzene
  • Halobenzene
  • 2-halopyridine
  • Pyridine
  • Aryl halide
  • Aryl chloride
  • Vinylogous halide
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organohalogen compound
  • Organic oxygen compound
  • Organochloride
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • 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
logP4.91ALOGPS
logP4.92ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.06ChemAxon
pKa (Strongest Basic)-0.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.99 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity95.24 m³·mol⁻¹ChemAxon
Polarizability33.9 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-MSBoscalid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSBoscalid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0009000000-08bb054d30b013df8c3a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0006-0009000000-fd23b8bb2b3eca18d1702017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0900000000-576980b20b4f9254c0a72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0002-0920000000-018f832c24ec5e51d0312017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-01t9-0790000000-b60e0536295f0f6f282b2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0009000000-1e0db928185a7c40e0ac2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0009000000-85c9fae68389f66ef5392017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4l-0109000000-35390100c1c858f089502017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0249000000-255b3e9ea0c165968aa22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-0292000000-9a2a555807653da18edd2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-1290000000-245c46bd849f5f30c9df2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00dl-1290000000-55dae94ea9ffe25018752017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0006-0009000000-85dda4095cd906af3a3a2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4l-0109000000-6b7ac2e9e77726c22d552017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0249000000-e9a7fa91517adaaa64742017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-0292000000-621dc4c81d2c4fddc0b02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00di-1290000000-5a5348758876aeb7aa0d2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-00dl-1290000000-68a8a92797d7e0bcc8ba2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0009000000-6329d742a309c6964c062017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0029000000-394375ad83fc8d7d2b462016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-0269000000-5cf34c5315292816ef3a2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-5982000000-8575b981f752a80b50a82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-a75649df0c3b066935ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0329000000-3421bbf7bf3471368e9d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0r29-4594000000-4b65f05a7caf251f35bc2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0249353
DrugBank IDDB12792
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID184713
KEGG Compound IDC18547
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID81822
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 ]