Showing Compound Card for Tetramethrin (CDB006298)

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Record Information
Version1.0
Created at2020-07-28 20:25:48 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006298
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTetramethrin
DescriptionTetramethrin, also known as neo-pynamin or phthalthrin, belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on Tetramethrin.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Neo-pynaminChEBI
NeopinaminChEBI
PhthalthrinChEBI
NeopinamineMeSH
2,2-Dimethyl-3-(2-methylpropenyl)cyclopropanecarboxylic acid, ester with N-(hydroxymethyl)-1-cyclo hexene 1,2-dicarboximideMeSH
NeopynaminMeSH
Chemical FormulaC19H25NO4
Average Molecular Weight331.4061
Monoisotopic Molecular Weight331.178358293
IUPAC Name(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
Traditional Nametetramethrin
CAS Registry Number7696-12-0
SMILES
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
InChI Identifier
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3
InChI KeyCXBMCYHAMVGWJQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoindoles and derivatives
Sub ClassIsoindolines
Direct ParentIsoindolones
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Isoindolone
  • Monoterpenoid
  • Isoindole
  • Maleimide
  • Cyclopropanecarboxylic acid or derivatives
  • Carboxylic acid imide, n-substituted
  • Pyrroline
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid ester
  • Lactam
  • Azacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organic nitrogen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point69°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.0018 mg/mL at 25°C [TOMLIN,C (1997)]Not Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.84ALOGPS
logP3.09ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity90.19 m³·mol⁻¹ChemAxon
Polarizability36.16 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-MSTetramethrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSTetramethrin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w30-0914000000-8d0f8879961828dc6abf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ik9-1900000000-962d8c4288f0e1b2d7b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zgi-9600000000-3a0666ffcfaf453348bf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0fai-0904000000-2534905791b09dd444872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1901000000-81333aa37d4f7eae1da02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pk9-2900000000-a348ae4a06d6c20ce6372016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0258915
DrugBank IDDB13752
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID75773
KEGG Compound IDC18373
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetramethrin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID39397
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 ]