Showing Compound Card for 2-Ethylpyridine (CDB005356)

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Record Information
Version1.0
Created at2020-04-27 16:12:12 UTC
Updated at2021-01-04 20:37:40 UTC
CannabisDB IDCDB005356
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethylpyridine
Description2-Ethylpyridine belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms. 2-Ethylpyridine, a colorless to pale yellow clear liquid, is insoluble in water, is a strong basic compound with a grassy and green taste. It is found in trace amounts in asparagus, pork (0.1µg/kg) and tea leaves, making it a potential biomarker for the consumption of these foods ( Ref:DOI ). 2-Ethylpyridine is a constituent of marijuana smoke ( Ref:DOI ). 2-Ethylpyridine is formed during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Ethyl-pyridineChEMBL
Chemical FormulaC7H9N
Average Molecular Weight107.15
Monoisotopic Molecular Weight107.0735
IUPAC Name2-ethylpyridine
Traditional Name2-ethylpyridine
CAS Registry Number28631-77-8
SMILES
CCC1=CC=CC=N1
InChI Identifier
InChI=1S/C7H9N/c1-2-7-5-3-4-6-8-7/h3-6H,2H2,1H3
InChI KeyNRGGMCIBEHEAIL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassNot Available
Direct ParentPyridines and derivatives
Alternative Parents
Substituents
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.9ALOGPS
logP1.59ChemAxon
logS-0.1ALOGPS
pKa (Strongest Basic)5.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.12 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4l-9400000000-7777013865286f9a2464Spectrum
Predicted GC-MS2-Ethylpyridine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-2c8df97f72532a02af702016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4900000000-aadb5d516d25b73b48ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ziu-9000000000-3aac11d3b821ad9727ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-9304cd8285532c7befef2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-7b5adad5ae293702ef042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9100000000-faf4a6103be6032c20d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-94f0026239e7c9eac1512021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a59-9400000000-c05a11b9fbe9429f80e12021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1000-9000000000-372d9cd7e7abcb459d832021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-95c37ad0f0f4fd79f7e22021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3900000000-e6ddebbb1c676f1fa8682021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h00-9200000000-04230f03222998e0b8492021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0245123
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004395
KNApSAcK IDNot Available
Chemspider ID7242
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available