Showing Compound Card for Aldicarb (CDB006236)

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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
DescriptionCarbamyl 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. The H2N– group of carbamic acid, unlike that of most amines, cannot be protonated to an ammonium group H3N+–. Unlike carbamic acids, carbamate esters are generally stable at room temperature. Carbamyl is a moderately basic compound (based on its pKa). It can be obtained by the reaction of ammonia NH3 and carbon dioxide CO2 at very low temperatures, which also yields an equal amount of ammonium carbamate. Deprotonation of a carbamic acid yields a carbamate anion RR′NCOO−. The hydroxyl group attached to the carbon also excludes it from the amide class. An amine functional group –NH2 can be protected from unwanted reactions by being formed as carbamate ester residue –NHC(O)–OR. The enzyme carbamate kinase, involved in several metabolic pathways of living organisms, catalyzes the formation of carbamoyl phosphate H2NC(O)OPO2−3ATP + NH3 + CO2 ⇌ ADP + H2NC(O)OPO2−3One hemoglobin molecule can carry four molecules of carbon dioxide to the lungs as carbamate groups formed by reaction of CO2 with four terminal amine groups of the deoxy form. Carbamic acid is formally the parent compound of several important families of organic compounds: Many substituted carbamic acids (RHNCOOH or RR′NCOOH), can be readily synthesized by bubbling carbon dioxide through solutions of the corresponding amine (RNH2 or RR′NH, respectively) in an appropriate solvent, such as DMSO or supercritical carbon dioxide.
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 LinkCarbamic acid
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 ]