Record Information
Version1.0
Creation date2010-04-08 22:11:26 UTC
Update date2019-11-26 03:10:41 UTC
Primary IDFDB014733
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePyridine
DescriptionPyridine, also known as py or azabenzene, 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. Pyridine is a very strong basic compound (based on its pKa). Pyridine exists in all living organisms, ranging from bacteria to humans. Pyridine is an amine, fishy, and putrid tasting compound. Pyridine is found, on average, in the highest concentration in kohlrabis and peppermints. Pyridine has also been detected, but not quantified in, several different foods, such as potato, orange bell peppers, red bell peppers, papaya, and pepper (c. annuum). This could make pyridine a potential biomarker for the consumption of these foods.
CAS Number110-86-1
Structure
Thumb
Synonyms
SynonymSource
AzabenzeneChEBI
pyChEBI
AzineHMDB
PiridinaHMDB
PirydynaHMDB
PyridinHMDB
TritisanHMDB
Pyridine dinitrateHMDB
Pyridine diphosphateHMDB
Pyridine ion (1-), potassium saltHMDB
Pyridine ion (1-), sodium saltHMDB
Pyridine phosphateHMDB
Pyridine cyanateHMDB
Pyridine hydride (2:1)HMDB
Pyridine hydrochlorideHMDB
Pyridine ion (1-), lithium saltHMDB
Pyridine sulfate (2:1)HMDB
Pyridine, hydrogen bromideHMDB
Pyridine, hydrogen fluorideHMDB
Pyridine, hydrogen iodideHMDB
Pyridine hydrideHMDB
Pyridine ion (2+)HMDB
Pyridine monosulfateHMDB
Pyridine nitrateHMDB
Pyridine phosphate (2:1)HMDB
Pyridine disulfateHMDB
Pyridine ion (1-), hydrogenHMDB
Pyridine monohydrateHMDB
Pyridine monophosphateHMDB
Pyridine perbromate, 82BR-labeledHMDB
Pyridine perchlorateHMDB
Pyridine perchlorate, 2H-labeledHMDB
Pyridine sulfateHMDB
Monopyridine phosphateHMDB
FEMA 2966db_source
Predicted Properties
PropertyValueSource
Water Solubility242 g/LALOGPS
logP0.7ALOGPS
logP0.76ChemAxon
logS0.49ALOGPS
pKa (Strongest Basic)5.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.9 m³·mol⁻¹ChemAxon
Polarizability8.25 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H5N
IUPAC namepyridine
InChI IdentifierInChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
InChI KeyJUJWROOIHBZHMG-UHFFFAOYSA-N
Isomeric SMILESC1=CC=NC=C1
Average Molecular Weight79.0999
Monoisotopic Molecular Weight79.042199165
Classification
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 75.92%; H 6.37%; N 17.71%DFC
Melting PointFp -42°DFC
Boiling PointBp 115.5°DFC
Experimental Water Solubility1000 mg/mL at 25 oCGOE,GL (1978)
Experimental logP0.65HANSCH,C ET AL. (1995)
Experimental pKapKa 5.23 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd254 0.98DFC
Refractive Indexn21D 1.5092DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-445aeb46f419295729deJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-9000000000-f99a956b2e7b0837d371JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-b315c8dbb33ca0192ce6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-445aeb46f419295729deJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-9000000000-f99a956b2e7b0837d371JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-b315c8dbb33ca0192ce6JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-aa03d7534593ae6b2eccJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-9000000000-bd7c1ddcf045ad4a0e1bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0f89-9000000000-12fccc7e4109a156a325JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0fb9-9000000000-a78e07b9588cf0778962JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (MX-1303) , Positivesplash10-0ufr-9000000000-445aeb46f419295729deJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-0fb9-9000000000-f99a956b2e7b0837d371JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0ufr-9000000000-2cda3d86aa4052c9b258JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0ufr-9000000000-f18aef897c61f57d7867JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-001i-9000000000-b74351daa8b967ee139fJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-001i-9000000000-986d33ce2700df9c77c1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-001i-9000000000-c85235c3074032fc5647JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-001i-9000000000-01968b84d7dd3f9574e3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-001i-9000200000-e69d6650958a72bb4929JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-d87b34d2e067451d9968JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-986d33ce2700df9c77c1JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-c85235c3074032fc5647JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-01968b84d7dd3f9574e3JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000200000-e69d6650958a72bb4929JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f5JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-ab33614a561aa0b36e08JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-1fa69045e2c8df7163f9JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-ba3853dca7a52b99c4bbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-291f2a9f491fa9ea0f2dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-681862e3155cf6b42942JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9000000000-2b7f3bce495b11121385JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0fb9-9000000000-f3974b9899c822b2e9dcJSpectraViewer | MoNA
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID1020
ChEMBL IDCHEMBL266158
KEGG Compound IDC00747
Pubchem Compound ID1049
Pubchem Substance IDNot Available
ChEBI ID16227
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00926
CRC / DFC (Dictionary of Food Compounds) IDJVH22-A:JVH22-A
EAFUS ID3260
Dr. Duke IDPYRIDINE
BIGG IDNot Available
KNApSAcK IDNot Available
HET ID0PY
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID110-86-1
GoodScent IDrw1009251
SuperScent ID1049
Wikipedia IDPyridine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
central nervous system depressant35470 A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
irritantDUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
rancid
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
sour
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sickening
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
putrid
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
amine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).