Showing Compound Card for Methomyl (CDB006230)

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Record Information
Version1.0
Created at2020-07-28 20:21:34 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006230
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameMethomyl
DescriptionNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-(methylthio)Acetaldehyde O-methylcarbamoyloximeChEBI
1-(methylthio)ethylideneamino MethylcarbamateChEBI
LannateChEBI
Methomyl lannateChEBI
N-(((methylamino)Carbonyl)oxy)ethanimidothioic acid methyl esterChEBI
S-Methyl N-(methylcarbamoyloxy)thioacetimidateChEBI
1-(methylthio)ethylideneamino Methylcarbamic acidGenerator
Lannic acidGenerator
Methomyl lannic acidGenerator
N-(((methylamino)Carbonyl)oxy)ethanimidothioate methyl esterGenerator
S-Methyl N-(methylcarbamoyloxy)thioacetimidic acidGenerator
Lannate 20MeSH
Chemical FormulaC5H10N2O2S
Average Molecular Weight162.21
Monoisotopic Molecular Weight162.046298744
IUPAC Name[1-(methylsulfanyl)ethylidene]amino N-methylcarbamate
Traditional Namemethomyl
CAS Registry NumberNot Available
SMILES
CNC(=O)ON=C(C)SC
InChI Identifier
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)
InChI KeyUHXUZOCRWCRNSJ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives
Alternative Parents
Substituents
  • Carbonic acid derivative
  • Sulfenyl compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.42ALOGPS
logP0.72ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14ChemAxon
pKa (Strongest Basic)0.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.69 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.26 m³·mol⁻¹ChemAxon
Polarizability16.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethomyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-08-04View 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethomyl
METLIN IDNot Available
PubChem Compound4109
PDB IDNot Available
ChEBI ID6835
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 ]