Record Information
Version1.0
Creation date2010-04-08 22:11:26 UTC
Update date2018-01-23 19:36:56 UTC
Primary IDFDB014733
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePyridine
DescriptionFlavouring ingredient. Pyridine is found in many foods, some of which are kohlrabi, red bell pepper, green bell pepper, and papaya.
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
Bioavailability1ChemAxon
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 Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-445aeb46f419295729deView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-9000000000-f99a956b2e7b0837d371View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-b315c8dbb33ca0192ce6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-445aeb46f419295729deView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0fb9-9000000000-f99a956b2e7b0837d371View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-8ef2b8f5732d5a1cf292View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0ufr-9000000000-b315c8dbb33ca0192ce6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-aa03d7534593ae6b2eccView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-9000000000-bd7c1ddcf045ad4a0e1bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0f89-9000000000-12fccc7e4109a156a325View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0fb9-9000000000-a78e07b9588cf0778962View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (MX-1303) , Positivesplash10-0ufr-9000000000-445aeb46f419295729deView in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (Unknown) , Positivesplash10-0fb9-9000000000-f99a956b2e7b0837d371View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positivesplash10-0ufr-9000000000-2cda3d86aa4052c9b258View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0ufr-9000000000-f18aef897c61f57d7867View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-001i-9000000000-b74351daa8b967ee139fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-001i-9000000000-986d33ce2700df9c77c1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-001i-9000000000-c85235c3074032fc5647View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-001i-9000000000-01968b84d7dd3f9574e3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-001i-9000200000-e69d6650958a72bb4929View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-d87b34d2e067451d9968View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-986d33ce2700df9c77c1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-c85235c3074032fc5647View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000000000-01968b84d7dd3f9574e3View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-001i-9000200000-e69d6650958a72bb4929View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f5View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-001i-9000000000-3562137cb32b186627f5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-ab33614a561aa0b36e08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-1fa69045e2c8df7163f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9000000000-ba3853dca7a52b99c4bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-291f2a9f491fa9ea0f2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-681862e3155cf6b42942View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-9000000000-2b7f3bce495b11121385View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0fb9-9000000000-f3974b9899c822b2e9dcView in MoNA
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
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).