Record Information
Version1.0
Creation date2010-04-08 22:09:30 UTC
Update date2018-05-28 23:29:40 UTC
Primary IDFDB011167
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Pyridinedicarboxylic acid
DescriptionIt is used in sterilising solns. to control the growth of microorganisms in food products.
CAS Number499-83-2
Structure
Thumb
Synonyms
SynonymSource
2,6-DicarboxypyridineChEBI
2,6-Dipicolinic acidChEBI
2,6-Pyridinedicarboxylic acidChEBI
PYRIDINE-2,6-dicarboxylIC ACIDChEBI
2,6-DipicolinateGenerator
2,6-PyridinedicarboxylateGenerator
PYRIDINE-2,6-dicarboxylateGenerator
DipicolinateGenerator
Zinc dipicolinateMeSH
3,4-PyridinedicarboxylateMeSH
Dipicolinic acid, calcium saltMeSH
Dipicolinic acid, disodium saltMeSH
Dipicolinic acid, monosodium saltMeSH
2,6-Pyridine dicarboxylateMeSH
Dipicolinic acid, dipotassium saltMeSH
Dipicolinic acid, zinc saltMeSH
Dipicolinic acidHMDB
Pyridine-2,6-dicarboxylic acidbiospider
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
Chemical FormulaC7H5NO4
IUPAC namepyridine-2,6-dicarboxylic acid
InChI IdentifierInChI=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
Isomeric SMILESOC(=O)C1=CC=CC(=N1)C(O)=O
Average Molecular Weight167.1189
Monoisotopic Molecular Weight167.021857653
Classification
Description belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids 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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.31%; H 3.02%; N 8.38%; O 38.29%DFC
Melting PointMp 252 dec. (anhyd.)DFC
Boiling PointNot Available
Experimental Water Solubility5 mg/mL at 25 oCBEMIS,AG et al.(1982)
Experimental logPNot Available
Experimental pKapKa2 4.67 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data278 () (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (2 TMS)splash10-0f92-5970000000-e5aa4bc3f23f554c51c2View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0kor-9400000000-4be19de76ddc678df43fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0kor-7900000000-48c091dd3ea56a6cad7dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0g29-9200000000-bbc0b97db569b40d51b6View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-0002-1950000000-1221ab338705f508fac4View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0f92-5970000000-e5aa4bc3f23f554c51c2View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ba-5900000000-32b3c0674b6807262c0aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00di-9771000000-0b7af5e7f34fbe485102View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-f5cc3c9b53962d3c7bbfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-6ef5148cf9455a1681b2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9200000000-a79c41271377a7dc64d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-ef7d9f9d25fcfc62914aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-1900000000-536dbca7bed7d07b92c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fi1-9300000000-e546b017cdf4c47c567fView in MoNA
ChemSpider ID9940
ChEMBL IDCHEMBL284104
KEGG Compound IDNot Available
Pubchem Compound ID10367
Pubchem Substance IDNot Available
ChEBI ID46837
Phenol-Explorer IDNot Available
DrugBank IDDB04267
HMDB IDHMDB33161
CRC / DFC (Dictionary of Food Compounds) IDGCD28-C:GCD28-C
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDPDC
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference