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Identification
Name(E)-imidacloprid
Accession NumberDB07980
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
Synonyms
(2E)-1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNII3BN7M937V8
CAS number138261-41-3
WeightAverage: 255.661
Monoisotopic: 255.052302296
Chemical FormulaC9H10ClN5O2
InChI KeyYWTYJOPNNQFBPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)
IUPAC Name
2-chloro-5-{[2-(nitroamino)-4,5-dihydro-1H-imidazol-1-yl]methyl}pyridine
SMILES
ClC1=NC=C(CN2CCN=C2NN(=O)=O)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
CHRNA7-FAM7A fusion proteinProteinunknownNot AvailableHumanQ494W8 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.346 mg/mLALOGPS
logP0.65ALOGPS
logP1.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)5.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.34 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity63.75 m3·mol-1ChemAxon
Polarizability23.17 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.7566
Caco-2 permeable+0.7224
P-glycoprotein substrateNon-substrate0.5188
P-glycoprotein inhibitor INon-inhibitor0.8331
P-glycoprotein inhibitor IINon-inhibitor0.7222
Renal organic cation transporterInhibitor0.6347
CYP450 2C9 substrateNon-substrate0.8994
CYP450 2D6 substrateNon-substrate0.7921
CYP450 3A4 substrateNon-substrate0.5269
CYP450 1A2 substrateNon-inhibitor0.6
CYP450 2C9 inhibitorNon-inhibitor0.8356
CYP450 2D6 inhibitorNon-inhibitor0.8558
CYP450 2C19 inhibitorNon-inhibitor0.64
CYP450 3A4 inhibitorNon-inhibitor0.9
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8519
Ames testAMES toxic0.7222
CarcinogenicityNon-carcinogens0.8486
BiodegradationNot ready biodegradable0.7947
Rat acute toxicity2.4718 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.9728
hERG inhibition (predictor II)Non-inhibitor0.5307
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , negativesplash10-0udi-0290000000-0812870c582a68d58f9eView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0930000000-343db00f5be70f0fe78cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0090000000-719eaaca2c7a38c90d68View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0090000000-942ea462298844bafdc2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0090000000-56328a93fd1e38aa2242View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-9000000000-cad2f4a13e5493517e85View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-000i-9000000000-5f6d2d344bf6659eca47View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0090000000-68418a137b14a769367cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0090000000-47ad82be374a283a9dbbView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-0udi-0920000000-46ef972fc42dceee7393View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0190000000-0cd6e54fe940f97ccb1dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-056r-0980000000-e48625fbd18b2d626cc6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-056r-0960000000-89d9de4658faefa962b1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a6r-0940000000-16fe6279a6031f08bb67View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0aba-0910000000-2859fa22e79d10470b94View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-08fr-0390000000-ab06f369da2af69be924View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a4i-0190000000-af26c2abec118b42cc59View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-0a6r-1690000000-bdb0da3c5b4d2789acb0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , positivesplash10-056r-1950000000-5a4755b10a4e754f2069View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic nitrogen compounds
Sub ClassOrganonitrogen compounds
Direct ParentNitroguanidines
Alternative Parents
Substituents
  • Nitroguanidine
  • 2-halopyridine
  • Aryl chloride
  • Aryl halide
  • Pyridine
  • 2-imidazoline
  • Nitramine
  • Heteroaromatic compound
  • Organic nitro compound
  • Azacycle
  • Carboximidamide
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organochloride
  • Organic oxygen compound
  • Organic zwitterion
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organohalogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Extracellular ligand-gated ion channel activity
Specific Function:
Not Available
Gene Name:
CHRFAM7A
Uniprot ID:
Q494W8
Molecular Weight:
46217.335 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Comments
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Drug created on September 15, 2010 15:27 / Updated on August 17, 2016 12:24