ContaminantDB: Picolinic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:14:56 UTC

Update Date

2016-11-09 01:15:34 UTC

Accession Number

CHEM017330

Identification

Common Name

Picolinic acid

Class

Small Molecule

Description

A pyridinemonocarboxylic acid in which the carboxy group is located at position 2. It is an intermediate in the metabolism of tryptophan.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Carboxypyridine	ChEBI
2-Picolinic acid	ChEBI
2-Pyridinecarboxylic acid	ChEBI
alpha-Picolinic acid	ChEBI
alpha-Pyridinecarboxylic acid	ChEBI
O-Pyridinecarboxylic acid	ChEBI
PYRIDINE-2-carboxylIC ACID	ChEBI
2-Picolinate	Generator
2-Pyridinecarboxylate	Generator
a-Picolinate	Generator
a-Picolinic acid	Generator
alpha-Picolinate	Generator
Α-picolinate	Generator
Α-picolinic acid	Generator
a-Pyridinecarboxylate	Generator
a-Pyridinecarboxylic acid	Generator
alpha-Pyridinecarboxylate	Generator
Α-pyridinecarboxylate	Generator
Α-pyridinecarboxylic acid	Generator
O-Pyridinecarboxylate	Generator
PYRIDINE-2-carboxylate	Generator
Picolinate	Generator
2-Methoxy-5-aminopyridine	HMDB
4,5-Dehydropipecolic acid	HMDB
5-amino-2-Fluoropyridine	HMDB
5-amino-2-Methoxypyridine	HMDB
5-amino-2-Pyridinecarboxylic acid	HMDB
5-Aminopicolinic acid	HMDB
5-Aminopyridine-2-carboxylic acid	HMDB
6-Methoxy-pyridin-3-ylamine	HMDB
Acide picolique	HMDB
L-Baikiain	HMDB
Phenyl-(2-pyridyl)acetonitrile	HMDB
PLA	HMDB
Pyridine-carboxylique-2	HMDB
Pyridinecarboxylic acid-(2)	HMDB
Iron(III) picolinate	MeSH, HMDB
Zinc picolinate	MeSH, HMDB
Picolinic acid, sodium salt	MeSH, HMDB
2-Pyridine carboxylic acid	MeSH, HMDB
Calcium dipicolinate trihydrate	MeSH, HMDB
Picolinic acid, hydrochloride	MeSH, HMDB
Chromium picolinate	MeSH, HMDB

Chemical Formula

C₆H₅NO₂

Average Molecular Mass

123.109 g/mol

Monoisotopic Mass

123.032 g/mol

CAS Registry Number

98-98-6

IUPAC Name

pyridine-2-carboxylic acid

Traditional Name

picolinic acid

SMILES

OC(=O)C1=CC=CC=N1

InChI Identifier

InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)

InChI Key

SIOXPEMLGUPBBT-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridinemonocarboxylic acid (CHEBI:28747 )
Piperidine alkaloids (C10164 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	61.1 g/L	ALOGPS
logP	0.22	ALOGPS
logP	-0.65	ChemAxon
logS	-0.3	ALOGPS
pKa (Strongest Acidic)	1	ChemAxon
pKa (Strongest Basic)	5.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.19 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	30.79 m³·mol⁻¹	ChemAxon
Polarizability	11.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-001r-0900000000-3d42fed18a7170ac902c	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-005i-4900000000-ceebd42c8dcc23fdf3e4	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fb9-9000000000-bab2bcb7bd27b0be1f51	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-001r-0900000000-3d42fed18a7170ac902c	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-005i-4900000000-ceebd42c8dcc23fdf3e4	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-001r-0900000000-7276adde2578b546a8f2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05i0-9400000000-7356d3453f3427cc9d89	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-9500000000-5d9f84aec4ab264b04db	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0adi-3900000000-7fac959b15471dc94406	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9000000000-0e912cf3a3db8f8ee5df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fb9-9000000000-6d29f5dc4ddc1bb1adb5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (MX-1303) , Positive	splash10-0fb9-9000000000-bab2bcb7bd27b0be1f51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-05fr-0900000000-e169ce1e815eac2ad211	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-056s-9500000000-cd5fe946f692da4957ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-004i-9000000000-927c599edd5deaf854f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-004i-9000000000-1d63eb2db32cd991a084	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-004i-9000000000-219a58c586353210f1a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-fe37c7a3e725d6a622fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-05fs-4900000000-b85a7afe0ba03853cfbf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-05fr-0900000000-59ec49f98e7a39b33252	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-056s-9500000000-cd5fe946f692da4957ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-927c599edd5deaf854f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-1d63eb2db32cd991a084	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9000000000-219a58c586353210f1a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-3900000000-9fd4a6ac15261e2c8d8e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-9600000000-bc378bb03dd26ace9a39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-fe37c7a3e725d6a622fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-b09ed1d66b009b4624ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-a4d3409ab064e87942a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9000000000-ddbf2ed02e3b712aca5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-7de5e81309a53ea848ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-8900000000-0143384039159388b6eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-85d472523e404d49ec06	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum