ContaminantDB: Nicotinuric acid

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:35:11 UTC

Update Date

2016-11-09 01:17:30 UTC

Accession Number

CHEM022445

Identification

Common Name

Nicotinuric acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(Pyridin-3-ylcarbonyl)glycine	ChEBI
N-Nicotinylglycine	ChEBI
Nicotinoylglycine	ChEBI
Nicotinurate	ChEBI
Nicotinylglycine	ChEBI
Nicotinate	Generator
Nicotinic acid	Generator
N-(3-Pyridinylcarbonyl)-(9ci)-glycine	HMDB
N-(3-Pyridinylcarbonyl)-glycine	HMDB
N-Nicotinoyl-(8ci)-glycine	HMDB
N-Nicotinoyl-glycine	HMDB
N-Nicotinurate	HMDB
N-Nicotinuric acid	HMDB
Nicotinoyl-glycine	HMDB
Nicotinuric acid, monosodium salt	HMDB
Nicotinuric acid	ChEBI

Chemical Formula

C₈H₈N₂O₃

Average Molecular Mass

180.161 g/mol

Monoisotopic Mass

180.053 g/mol

CAS Registry Number

583-08-4

IUPAC Name

2-[(pyridin-3-yl)formamido]acetic acid

Traditional Name

nicotinuric acid

SMILES

OC(=O)CNC(=O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)

InChI Key

ZBSGKPYXQINNGF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Nicotinamide
Pyridine
Heteroaromatic compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:7563 )

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	4.49 g/L	ALOGPS
logP	-0.23	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	3.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.96 m³·mol⁻¹	ChemAxon
Polarizability	16.93 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-MS (2 TMS)	splash10-0a4i-3950000000-4ea0184fb844e85c5f60	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0a4i-3950000000-4ea0184fb844e85c5f60	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0930000000-19848b215ab8a91b37d6	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4i-0920000000-e5bc4a37c92cbe93c926	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-27b6ba467f5df3c90772	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-052r-6900000000-cbc193435481d138180a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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)	splash10-001r-0900000000-28e9d6d719938b6ef2a0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0550-4900000000-4b12baba3c8ed421aab4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-ca65b11ed6964f642d97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001r-0900000000-2ea65649864830c4592d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-c350dfa18b26e812ddf6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-92176234045453c39e18	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004i-9400000000-2b06c9e150d173834b2b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-055r-5900000000-cbb63a133a2eca67da76	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001r-0900000000-a2d292d8b97e3068c1ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001r-0900000000-01757174ec4bbbfe9187	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-001i-0900000000-e7ce537e2a3e5805fada	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-004r-7900000000-974123ca1d682fc00322	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-004cb59bf827d018b54c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-0900000000-77b3ad5bcf7e7cd59a41	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0as0-8900000000-7572e92ecd0721514f7a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-9000000000-42435d8b862daaa250fa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-498fb0561add994d8bac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-001i-0900000000-3ed1d19790df24452b11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9100000000-486a1f42c2a814cf32d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-7691658645b49efa1218	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q0-1900000000-90da23067cff9198189d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kai-9400000000-b6fb3beff4d893a45c9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-2e3fc586dec1a239f580	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2900000000-2e3ff3323d46a1520f5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-053af4d9ef684962e67b	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum