Showing Compound Card for Fenoxycarb (CDB006252)

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Record Information
Version1.0
Created at2020-07-28 20:22:56 UTC
Updated at2020-11-18 16:40:16 UTC
CannabisDB IDCDB006252
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameFenoxycarb
DescriptionFenoxycarb, also known as insegar, belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review a significant number of articles have been published on Fenoxycarb.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2-(4-Phenoxyphenoxy)ethyl)carbamic acid ethyl esterChEBI
Ethyl (2-(p-phenoxyphenoxy)ethyl)carbamateChEBI
InsegarChEBI
N-(2-(p-Phenoxyphenoxy)ethyl)carbamic acidChEBI
O-Ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamateChEBI
(2-(4-Phenoxyphenoxy)ethyl)carbamate ethyl esterGenerator
Ethyl (2-(p-phenoxyphenoxy)ethyl)carbamic acidGenerator
N-(2-(p-Phenoxyphenoxy)ethyl)carbamateGenerator
O-Ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamic acidGenerator
Ethyl(2-(4-phenoxyphenoxy)ethyl)carbamateMeSH
Chemical FormulaC17H19NO4
Average Molecular Weight301.3371
Monoisotopic Molecular Weight301.131408101
IUPAC Nameethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
Traditional Namefenoxycarb
CAS Registry Number72490-01-8
SMILES
CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
InChI KeyHJUFTIJOISQSKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylethers
Direct ParentDiphenylethers
Alternative Parents
Substituents
  • Diphenylether
  • Diaryl ether
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Carbamic acid ester
  • Carbonic acid derivative
  • Ether
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point53.5°CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.006 mg/mL at 20°C [SHIU,WY et al. (1990)]Not Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.52ALOGPS
logP3.31ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)13.93ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.79 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity82.53 m³·mol⁻¹ChemAxon
Polarizability32.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFenoxycarb, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSFenoxycarb, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 21V, positivesplash10-066r-3960000000-bc5afa13a183692962572020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 9V, positivesplash10-0uy0-5829000000-afcd7fd69db76f3603c02020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 18V, positivesplash10-000i-9420000000-36f447ee9746d0536d822020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 27V, positivesplash10-000i-9100000000-a5e95af73dea9a0679152020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 36V, positivesplash10-000i-9000000000-147eae4cdf9e487556762020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 45V, positivesplash10-000i-9000000000-4b4fa148f93f05a239ea2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT 54V, positivesplash10-000i-9100000000-cc0bdddf540bac94502f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 21V, positivesplash10-000i-9410000000-35953db15ab48ac9d9042020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-000i-9520000000-c46874e4dd0077474e912020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-000i-9200000000-5a7a4bb0e4aa2a1ad34e2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - NA , positivesplash10-000i-9300000000-3e2c2579700f4a36eb532020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 10V, positivesplash10-0gb9-3914000000-00ac47ca54d932061baa2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 30V, positivesplash10-000i-9000000000-37e87ce94bcd9ebe99ef2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 40V, positivesplash10-000i-9000000000-5a2480d45972a50be4982020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QQ 20V, positivesplash10-000i-9100000000-70233006e3ebe5fedb2c2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0udi-0029000000-9167ecd750aeebf8df8f2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 20V, positivesplash10-0a4i-0190000000-9aed1d0d1b0be38433db2020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-03dr-0940000000-60fbe687ff53a26a2c842020-08-04View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 40V, positivesplash10-002r-0910000000-1c28ab257b59e36931c42020-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fb9-2194000000-234c124eb063aabc1e612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004l-6290000000-6cd4763724e54924af212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0043-6920000000-8e3c559fc04f228021512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-4192000000-3916fedbafbd0f1f32e22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f76-9570000000-e00077b3c27eb3e1e1792016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-55658a9bd9a20c8137402016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0252212
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID46739
KEGG Compound IDC11078
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFenoxycarb
METLIN IDNot Available
PubChem Compound51605
PDB IDNot Available
ChEBI ID5009
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 ]