Showing Compound Card for Propargite (CDB006211)

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Record Information
Version1.0
Created at2020-07-28 20:16:01 UTC
Updated at2020-11-18 16:40:14 UTC
CannabisDB IDCDB006211
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePropargite
DescriptionPropargite, also known as BPPS, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on Propargite.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulfiteChEBI
2-(4-Tert-butylphenoxy)cyclohexyl prop-2-ynyl sulphiteChEBI
2-(p-t-Butylphenoxy)cyclohexyl propargyl sulfiteChEBI
2-(p-Tert-butylphenoxy)cyclohexyl 2-propynyl sulfiteChEBI
2-(p-Tert-butylphenoxy)cyclohexyl propargyl sulfiteChEBI
BPPSChEBI
2-(p-t-Butylphenoxy)cyclohexyl propargyl sulphiteGenerator
2-(p-Tert-butylphenoxy)cyclohexyl 2-propynyl sulphiteGenerator
2-(p-Tert-butylphenoxy)cyclohexyl propargyl sulphiteGenerator
2-(4-Tert-butylphenoxy)cyclohexyl-2-propynyl sulfiteMeSH
ComiteMeSH
OmiteMeSH
OmaitMeSH
Omite-CRMeSH
Chemical FormulaC19H26O4S
Average Molecular Weight350.472
Monoisotopic Molecular Weight350.15518001
IUPAC Name2-(4-tert-butylphenoxy)cyclohexyl prop-2-yn-1-yl sulfite
Traditional Namecomite
CAS Registry Number2312-35-8
SMILES
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1
InChI Identifier
InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3
InChI KeyZYHMJXZULPZUED-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Acetylide
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.94ALOGPS
logP4.71ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity94.17 m³·mol⁻¹ChemAxon
Polarizability39.18 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-000i-5910000000-f07c58e2a74476a6e8972014-10-20View Spectrum
Predicted GC-MSPropargite, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPropargite, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1059000000-57f38b3e23fbfcfb3a412016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ue9-2289000000-d2296c914158f1d61bbd2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9500000000-b771e7296d87ce5d578f2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0129000000-ca111cd04513989f90852016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-7897000000-9684914e1c956d336c1c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1900000000-221a9dfd5724de600a142016-08-03View Spectrum
NMR
TypeDescriptionView
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0256819
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4767
KEGG Compound IDC18602
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropargite
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID39300
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 ]