Showing Compound Card for Dinotefuran (CDB006190)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:14:46 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006190
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDinotefuran
Description1-Methyl-2-nitro-3-((tetrahydrofuran-3-yl)methyl)guanidine, also known as MTI 446 or dinotefuran, belongs to the class of organic compounds known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine. Based on a literature review very few articles have been published on 1-Methyl-2-nitro-3-((tetrahydrofuran-3-yl)methyl)guanidine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Methyl-2-nitro-3-(tetrahydro-3-furylmethyl)guanidineChEBI
1-Methyl-2-nitro-3-((3-tetrahydrofuryl)methyl)guanidineHMDB
N''-methyl-N-nitro-n'-((tetrahydro-3-furanyl)methyl)guanidineHMDB
MTI 446HMDB
DinotefuranHMDB
Chemical FormulaC7H14N4O3
Average Molecular Weight202.214
Monoisotopic Molecular Weight202.106590327
IUPAC NameN''-methyl-N-nitro-N'-[(oxolan-3-yl)methyl]guanidine
Traditional Namedinotefuran
CAS Registry NumberNot Available
SMILES
CN=C(NCC1CCOC1)NN(=O)=O
InChI Identifier
InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
InChI KeyYKBZOVFACRVRJN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassGuanidines
Direct ParentNitroguanidines
Alternative Parents
Substituents
  • Nitroguanidine
  • Nitramine
  • Tetrahydrofuran
  • Organic nitro compound
  • Dialkyl ether
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic oxygen compound
  • Organic zwitterion
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Imine
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP0.05ALOGPS
logP-0.43ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)9.76ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.47 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.7 m³·mol⁻¹ChemAxon
Polarizability19.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDinotefuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDinotefuran, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 6V, positivesplash10-01t9-1900000000-9d74155cd12d0c7999dd2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 12V, positivesplash10-03fr-2900000000-371bccb03565c7ffca0b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, positivesplash10-03mr-6900000000-43b81b144609856b54482020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 24V, positivesplash10-03ki-9800000000-5cfdfd7c5c0e44d0135a2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 30V, positivesplash10-0229-9400000000-a065e47503f3f08653372020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 36V, positivesplash10-00di-9200000000-52840be092ca7d4598cd2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-0002-4940000000-1c21b50b8f393e624e1b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03fr-2900000000-fc648e1be8c37b5813012020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03fr-3900000000-07209af7dcd22555bbfc2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-004i-1930000000-b8e1dc32826e2c9ffdee2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03fr-3900000000-03904b2b37e9481df9ea2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 6V, negativesplash10-0w29-8190000000-11af817594619a5d5fc72020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 12V, negativesplash10-0ik9-9040000000-464c0437b4bb6dd94d462020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 18V, negativesplash10-03di-9000000000-f958149997a833e704852020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 24V, negativesplash10-03di-9000000000-91a18c3b7ce840a4f1102020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 30V, negativesplash10-03di-9000000000-01746d82c53cf72995dd2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 36V, negativesplash10-03di-9000000000-1c9cecc7c8f5383fc03d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , negativesplash10-0udi-0190000000-27ea4ddc2c33e48ba4d92020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0iti-6900000000-31ce689dd7ccd1d387eb2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2690000000-80514bcf9eeff4ecdce62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0079-3900000000-d34a99b624e1385f3eaf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-9100000000-1e45fd3c997c2f73bd622016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-3960000000-744c136670b175201df02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zmr-2910000000-23df327f47809e76dc1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-9500000000-f1eec6def4213a8958812016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0244741
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID171124
KEGG Compound IDC18509
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDinotefuran
METLIN IDNot Available
PubChem Compound197701
PDB IDNot Available
ChEBI ID39183
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 ]