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Record Information
Version3.6
Creation Date2013-06-18 18:41:54 UTC
Update Date2016-02-11 08:10:35 UTC
HMDB IDHMDB60665
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsonicotinic acid
DescriptionIsonicotinic acid is a metabolite of isoniazid. Isonicotinic acid is an organic compound with a carboxyl group on a pyridine ring. It is an isomer of nicotinic acid — the carboxyl group for isonicotinic acid is on the 4-position instead of the 3-position for nicotinic acid. (Wikipedia)
Structure
Thumb
Synonyms
ValueSource
4-CarboxypyridineChEBI
4-Pyridinecarboxylic acidChEBI
gamma-Picolinic acidChEBI
gamma-Pyridinecarboxylic acidChEBI
P-Pyridinecarboxylic acidChEBI
IsonicotinateGenerator
4-PyridinecarboxylateGenerator
g-PicolinateGenerator
g-Picolinic acidGenerator
gamma-PicolinateGenerator
γ-picolinateGenerator
γ-picolinic acidGenerator
g-PyridinecarboxylateGenerator
g-Pyridinecarboxylic acidGenerator
gamma-PyridinecarboxylateGenerator
γ-pyridinecarboxylateGenerator
γ-pyridinecarboxylic acidGenerator
P-PyridinecarboxylateGenerator
Chemical FormulaC6H5NO2
Average Molecular Weight123.1094
Monoisotopic Molecular Weight123.032028409
IUPAC Namepyridine-4-carboxylic acid
Traditional Nameisonicotinic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC=NC=C1
InChI Identifier
InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChI KeyInChIKey=TWBYWOBDOCUKOW-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
  • Heteroaromatic compound
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
Biofunction
  • Waste products
ApplicationNot Available
Cellular locationsNot 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
Water Solubility68.1 mg/mLALOGPS
logP0.28ALOGPS
logP0.15ChemAxon
logS-0.26ALOGPS
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)2.35ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.19 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity31.16 m3·mol-1ChemAxon
Polarizability11.29 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC07446
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB60665
Metagene LinkHMDB60665
METLIN IDNot Available
PubChem Compound5922
PDB IDNot Available
ChEBI ID6032
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available