Showing Compound Card for Acetamiprid (CDB006234)

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Record Information
Version1.0
Created at2020-07-28 20:21:48 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006234
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameAcetamiprid
DescriptionAcetamiprid, also known as NI-25, belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. Based on a literature review a significant number of articles have been published on Acetamiprid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-((6-Chloro-3-pyridinyl)methyl)-n'-cyano-N-methylethanimidamideChEBI
NI-25HMDB
(1E)-N-((6-Chloro-3-pyridinyl)methyl)-n'-cyano-N-methylethanimidamideHMDB
Chemical FormulaC10H11ClN4
Average Molecular Weight222.68
Monoisotopic Molecular Weight222.0672241
IUPAC NameN-[(6-chloropyridin-3-yl)methyl]-N'-cyano-N-methylethanimidamide
Traditional Nameacetamiprid
CAS Registry NumberNot Available
SMILES
CN(CC1=CN=C(Cl)C=C1)C(C)=NC#N
InChI Identifier
InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3
InChI KeyWCXDHFDTOYPNIE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHalopyridines
Direct Parent2-halopyridines
Alternative Parents
Substituents
  • 2-halopyridine
  • Aryl chloride
  • Aryl halide
  • Heteroaromatic compound
  • Amidine
  • Carboxylic acid amidine
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organochloride
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organohalogen compound
  • Hydrocarbon derivative
  • 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
logP1.96ALOGPS
logP1.11ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)4.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity60.89 m³·mol⁻¹ChemAxon
Polarizability22.35 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAcetamiprid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAcetamiprid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-004i-3900000000-08f724b9c0074d1cf8262020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-004i-0930000000-38d663f13754f72aa9c72020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-004i-0930000000-3d4446b10e3a1ce0ff952020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-00di-0090000000-6d3c216400a0641d10302020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-004i-0910000000-3061094ba57bb7e1ceee2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-004i-0900000000-dc5ad98f71c8cb142e212020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-004i-0900000000-c099d686780e896125d22020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-004i-0900000000-c3a1a35c418b3572ad3d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 23V, positivesplash10-004i-3910000000-6cee45edaebacf0697ee2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 15V, negativesplash10-0006-0900000000-6d2de958810c4061a6952020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 6V, negativesplash10-00di-0090000000-80fa9e52caa2a534e2de2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 13V, negativesplash10-00dl-0590000000-3d862634fd3b9194b5282020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-004i-0910000000-3061094ba57bb7e1ceee2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-6d3c216400a0641d10302021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004i-0900000000-dc5ad98f71c8cb142e212021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-0900000000-c099d686780e896125d22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-004i-0900000000-c3a1a35c418b3572ad3d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0190000000-cd32ae26c1e5364d337f2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-931eb27be36d3aa301fe2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0247906
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21130168
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetamiprid
METLIN IDNot Available
PubChem Compound213021
PDB IDNot Available
ChEBI ID39163
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 ]