Dodemorph I (CHEM008049)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:36:36 UTC
Update Date2016-11-09 01:13:43 UTC
Accession NumberCHEM008049
Identification
Common NameDodemorph I
ClassSmall Molecule
DescriptionA member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a cyclododecyl group. It is a fungicide used for the control of powdery mildew, particularly in rose culture.
Contaminant Sources
  • My Exposome Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical 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 Mass281.484 g/mol
Monoisotopic Mass281.272 g/mol
CAS Registry Number1593-77-7
IUPAC Name4-cyclododecyl-2,6-dimethylmorpholine
Traditional Namedodemorph
SMILESCC1CN(CC(C)O1)C1CCCCCCCCCCC1
InChI IdentifierInChI=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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00063 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 19V, positivesplash10-00lr-4490000000-3a2111446dbe95510bf6Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-014i-1900000000-a6d6661334373324a82fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 35V, positivesplash10-014i-1900000000-6638e456b2fb863c5f3bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 65V, positivesplash10-014i-1900000000-a6d6661334373324a82fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-001i-0090000000-1ed8ac2c1d0ebda33f7fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-001i-0090000000-411f4ce2c5aacc3159f5Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-00lr-0790000000-abfba35adbe49cff4321Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-014i-0900000000-758b7dd355d99ba7643eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-00ls-0900000000-3f09fb4fd11db343fde4Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 26V, positivesplash10-00lr-6490000000-be0b5b6c7c06e17f9d36Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-a8f21f41b23c04761fb9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0690000000-3c870a9131c01441cbe5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02t9-2790000000-a2f1fd83ef40069a2450Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-eb4abb4f9ef043469e10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0290000000-5b36883830b884794e1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9130000000-689dff743e934e8c6138Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID81960
PubChem Compound ID61899
Kegg Compound IDC18786
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=12948534
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1400862