Showing Compound Card for Propoxur (CDB006223)

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Record Information
Version1.0
Created at2020-07-28 20:16:46 UTC
Updated at2020-11-18 16:40:15 UTC
CannabisDB IDCDB006223
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePropoxur
DescriptionPropoxur, also known as aprocarb or baygon, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review a significant number of articles have been published on Propoxur.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(1-Methylethoxy)phenyl methylcarbamateChEBI
2-Isopropoxyphenyl methylcarbamateChEBI
2-Isopropoxyphenyl N-methylcarbamateChEBI
AprocarbChEBI
BaygonChEBI
BolfoKegg
2-(1-Methylethoxy)phenyl methylcarbamic acidGenerator
2-Isopropoxyphenyl methylcarbamic acidGenerator
2-Isopropoxyphenyl N-methylcarbamic acidGenerator
UndenMeSH
O IsopropoxyphenylmethylcarbamateMeSH
O-IsopropoxyphenylmethylcarbamateMeSH
SendranMeSH
Chemical FormulaC11H15NO3
Average Molecular Weight209.2417
Monoisotopic Molecular Weight209.105193351
IUPAC Name2-(propan-2-yloxy)phenyl N-methylcarbamate
Traditional Namerhoden
CAS Registry Number114-26-1
SMILES
CNC(=O)OC1=CC=CC=C1OC(C)C
InChI Identifier
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)
InChI KeyISRUGXGCCGIOQO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboximidic acid derivative
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point87°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.86 mg/mL at 20°C [BOWMAN,BT & SANS,WW (1983)]Not Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.97ALOGPS
logP2.09ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)14.76ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.39 m³·mol⁻¹ChemAxon
Polarizability22.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-03di-8900000000-b48959d55eb8491bb7e12014-09-20View Spectrum
Predicted GC-MSPropoxur, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPropoxur, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03di-0900000000-076909e40c1f06da265d2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-00e9-9840000000-15726b4525320e58e3362020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-03di-0900000000-0653e45a40325cf2566c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-03xv-9700000000-ab680708144f345b19d92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-02t9-9200000000-c1d7672d90bded282acb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-03di-0900000000-e7645160622a941877962021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0900000000-29e84e3b240eee0dc1462021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-03di-1900000000-fa425f04d84ea26b11622021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-03dl-3900000000-bbe8468f2fe23ba875e92021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-03di-0900000000-b1804f2cc53b3311b3682021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0w29-5940000000-a2b4e0a74c81f5ef01a92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08fr-4900000000-4d2864ece79eb45d81582016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9200000000-d5814add203c851ea1012016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9440000000-78d2a41a1f91cb8531d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9610000000-a33cf88332a92e007d322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-698cf7a9d385aba390c12016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100.40 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256832
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4775
KEGG Compound IDC14334
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropoxur
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID34938
References
General References
  1. Taylor A, Birkett JW: Pesticides in cannabis: A review of analytical and toxicological considerations. Drug Test Anal. 2020 Feb;12(2):180-190. doi: 10.1002/dta.2747. Epub 2020 Jan 19. [PubMed:31834671 ]
  2. Cuypers E, Vanhove W, Gotink J, Bonneure A, Van Damme P, Tytgat J: The use of pesticides in Belgian illicit indoor cannabis plantations. Forensic Sci Int. 2017 Aug;277:59-65. doi: 10.1016/j.forsciint.2017.05.016. Epub 2017 May 25. [PubMed:28609661 ]