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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:54:06 UTC
Update Date2019-07-23 06:12:41 UTC
HMDB IDHMDB0033161
Secondary Accession Numbers
  • HMDB33161
Metabolite Identification
Common Name2,6-Pyridinedicarboxylic acid
Description2,6-Pyridinedicarboxylic acid is used in sterilising solns. to control the growth of microorganisms in food products.
Structure
Data?1563862361
Synonyms
ValueSource
2,6-DicarboxypyridineChEBI
2,6-Dipicolinic acidChEBI
PYRIDINE-2,6-dicarboxylIC ACIDChEBI
2,6-PyridinedicarboxylateGenerator
2,6-DipicolinateGenerator
PYRIDINE-2,6-dicarboxylateGenerator
DipicolinateHMDB
Dipicolinic acidHMDB
Chemical FormulaC7H5NO4
Average Molecular Weight167.1189
Monoisotopic Molecular Weight167.021857653
IUPAC Namepyridine-2,6-dicarboxylic acid
Traditional Namedipicolinic acid
CAS Registry Number499-83-2
SMILES
OC(=O)C1=CC=CC(=N1)C(O)=O
InChI Identifier
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChI KeyWJJMNDUMQPNECX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridinecarboxylic acids and derivatives
Direct ParentPyridinecarboxylic acids
Alternative Parents
Substituents
  • Pyridine carboxylic acid
  • Dicarboxylic acid or derivatives
  • Heteroaromatic compound
  • Azacycle
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point252 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.46 g/LALOGPS
logP0.54ALOGPS
logP0.84ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.24ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.67 m³·mol⁻¹ChemAxon
Polarizability14.57 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0f92-5970000000-e5aa4bc3f23f554c51c2JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0kor-9400000000-4be19de76ddc678df43fJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0kor-7900000000-48c091dd3ea56a6cad7dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0g29-9200000000-bbc0b97db569b40d51b6JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-1950000000-1221ab338705f508fac4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0f92-5970000000-e5aa4bc3f23f554c51c2JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ba-5900000000-32b3c0674b6807262c0aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9771000000-0b7af5e7f34fbe485102JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-f5cc3c9b53962d3c7bbfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6ef5148cf9455a1681b2JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9200000000-a79c41271377a7dc64d1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-ef7d9f9d25fcfc62914aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-1900000000-536dbca7bed7d07b92c7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi1-9300000000-e546b017cdf4c47c567fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04267
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011167
KNApSAcK IDNot Available
Chemspider ID9940
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDipicolinic_acid
METLIN IDNot Available
PubChem Compound10367
PDB IDPDC
ChEBI ID46837
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .