Showing Compound Card for Aldicarb (CDB006236)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-07-28 20:21:55 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006236
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameAldicarb
Description116-06-3 belongs to the class of organic compounds known as oxime carbamates. These are oxime ether derivatives with the general formula CC(R)=NOC(=O)N(R')R\", where R-R\" = H or organyl. Based on a literature review very few articles have been published on 116-06-3.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC7H14N2O2S
Average Molecular Weight190.26
Monoisotopic Molecular Weight190.077598873
IUPAC Name(Z)-[2-methyl-2-(methylsulfanyl)propylidene][(methyl-C-hydroxycarbonimidoyl)oxy]amine
Traditional Name(Z)-[2-methyl-2-(methylsulfanyl)propylidene][(methyl-C-hydroxycarbonimidoyl)oxy]amine
CAS Registry NumberNot Available
SMILES
[H]\C(=N\OC(O)=NC)C(C)(C)SC
InChI Identifier
InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5-
InChI KeyQGLZXHRNAYXIBU-UITAMQMPSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxime carbamates. These are oxime ether derivatives with the general formula CC(R)=NOC(=O)N(R')R\", where R-R\" = H or organyl.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOxime carbamates
Direct ParentOxime carbamates
Alternative Parents
Substituents
  • Oxime carbamate
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP1.32ALOGPS
logP1.97ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.75ChemAxon
pKa (Strongest Basic)1.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.18 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.47 m³·mol⁻¹ChemAxon
Polarizability19.9 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-MSAldicarb, 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 ID16738697
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5353395
PDB IDNot Available
ChEBI IDNot Available
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 ]