Showing Compound Card for Dodemorph (CDB006296)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:25:41 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006296
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDodemorph
Descriptiondodemorph, also known as doazine or meltatox, belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively. dodemorph is a very strong basic compound (based on its pKa).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
DoazineChEBI
DodemorpheChEBI
MeltatoxChEBI
Dodemorph acetateMeSH
4-Cyclododecyl-2,6-dimethylmorpholine acetateMeSH
DodemorphMeSH
Chemical FormulaC18H35NO
Average Molecular Weight281.484
Monoisotopic Molecular Weight281.271864751
IUPAC Name4-cyclododecyl-2,6-dimethylmorpholine
Traditional Namedodemorph
CAS Registry NumberNot Available
SMILES
CC1CN(CC(C)O1)C1CCCCCCCCCCC1
InChI Identifier
InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3
InChI KeyJMXKCYUTURMERF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxazinanes
Sub ClassMorpholines
Direct ParentMorpholines
Alternative Parents
Substituents
  • Morpholine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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
logP5.81ALOGPS
logP5.27ChemAxon
logS-5.6ALOGPS
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity86.52 m³·mol⁻¹ChemAxon
Polarizability36.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSDodemorph, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 19V, positivesplash10-00lr-4490000000-3a2111446dbe95510bf62020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-014i-1900000000-a6d6661334373324a82f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-014i-1900000000-6638e456b2fb863c5f3b2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 65V, positivesplash10-014i-1900000000-a6d6661334373324a82f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-001i-0090000000-1ed8ac2c1d0ebda33f7f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-001i-0090000000-411f4ce2c5aacc3159f52020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-00lr-0790000000-abfba35adbe49cff43212020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-014i-0900000000-758b7dd355d99ba7643e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-00ls-0900000000-3f09fb4fd11db343fde42020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 26V, positivesplash10-00lr-6490000000-be0b5b6c7c06e17f9d362020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-a8f21f41b23c04761fb92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0690000000-3c870a9131c01441cbe52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-2790000000-a2f1fd83ef40069a24502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-eb4abb4f9ef043469e102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0290000000-5b36883830b884794e1b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9130000000-689dff743e934e8c61382016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18786
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61899
PDB IDNot Available
ChEBI ID81960
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 ]