Showing Compound Card for 2-Ethylpyrazine (CDB006005)

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Record Information
Version1.0
Created at2020-04-27 17:19:29 UTC
Updated at2021-01-06 19:07:00 UTC
CannabisDB IDCDB006005
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethylpyrazine
Description2-Ethylpyrazine, also known as fema 3281 or moldin, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 2-Ethylpyrazine is a moderately basic compound (based on its pKa). 2-Ethylpyrazine is a bitter, cocoa, and musty tasting compound. Outside of the human body, 2-Ethylpyrazine has been detected, but not quantified in, several different foods, such as asparagus, pulses, cocoa and cocoa products, cereals and cereal products, and tortilla chips. This could make 2-ethylpyrazine a potential biomarker for the consumption of these foods. 2-Ethylpyrazine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Ethyl-1,4-diazineChEBI
FEMA 3281ChEBI
FEMA no. 3281ChEBI
2-Ethyl-pyrazineHMDB
Ethyl-pyrazineHMDB
EthylpyrazineHMDB
MoldinHMDB
Chemical FormulaC6H8N2
Average Molecular Weight108.14
Monoisotopic Molecular Weight108.0687
IUPAC Name2-ethylpyrazine
Traditional Name2-ethyl pyrazine
CAS Registry Number13925-00-3
SMILES
CCC1=NC=CN=C1
InChI Identifier
InChI=1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
InChI KeyKVFIJIWMDBAGDP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrazines
Direct ParentPyrazines
Alternative Parents
Substituents
  • Pyrazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logP0.69Not Available
Predicted Properties
PropertyValueSource
logP0.87ALOGPS
logP0.37ChemAxon
logS0.28ALOGPS
pKa (Strongest Basic)1.27ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.96 m³·mol⁻¹ChemAxon
Polarizability11.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4i-8900000000-2b2fb4b75d5a265c37012015-03-01View Spectrum
GC-MS2-Ethylpyrazine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9700000000-f6a542b90b45a0c8ac2dSpectrum
GC-MS2-Ethylpyrazine, non-derivatized, GC-MS Spectrumsplash10-0a4i-9700000000-f6a542b90b45a0c8ac2dSpectrum
Predicted GC-MS2-Ethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0apl-9200000000-25b4ee3d8e2ba3fc07ccSpectrum
Predicted GC-MS2-Ethylpyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0a4i-0900000000-73c19aad05b8b627b0792020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-0a4i-0900000000-9dbcc965c21302f00ad82020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0a4i-3900000000-ff310f3a4ddde4509faf2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0a4l-9700000000-73ee1cfd06dee0f717a72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-0006-9200000000-8af6806d15845b24ac0c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-0006-9000000000-22d67cc4f9c8b59569712020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-0006-9000000000-e60227e8966ba4acab5b2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-3524228f918635f67c862017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-2900000000-21aac0dee54f62a0c1942017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9000000000-272487c72d5e01923b922017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-c5a08a210c001d84b6fa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-d64b8d4f12c29a9cfab62017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zi0-9100000000-3323ef05a3b140f4267d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-0f7e6606314edbd6492a2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9100000000-0569dce285f23f88a8602021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9x-9000000000-c829b99a10ea0920c8af2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-1d4d8b4513a0185581992021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-4900000000-cda59e7539ac96643c352021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-2d5c95c2c8a4203257142021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 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 IDHMDB0031849
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008533
KNApSAcK IDNot Available
Chemspider ID24533
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26331
PDB IDNot Available
ChEBI ID73232
References
General ReferencesNot Available