ContaminantDB: METHYL NICOTINATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:16:20 UTC

Update Date

2016-11-09 01:09:46 UTC

Accession Number

CHEM006658

Identification

Common Name

METHYL NICOTINATE

Class

Small Molecule

Description

Methyl nicotinate is the methyl ester of [DB00627] that is used as an active ingredient as a rubefacient in over-the-counter topical preparations indicated for muscle and joint pain. The action of methyl nicotinate as a rubefacient is thought to involve peripheral vasodilation. For veterinary purposes, methyl nicotinate is used to treat respiratory diseases, vascular disorders, rheumatoid arthritis, and muscle and joint pains [F64].

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Heat spray	Kegg
Methyl nicotinic acid	Generator
3-(Carbomethoxy)pyridine	HMDB
3-(Methoxycarbonyl)pyridine	HMDB
3-Carbomethoxypyridine	HMDB
3-Pyridinecarboxylic acid, methyl ester	HMDB
3PyrCOOMe	HMDB
FEMA 3709	HMDB
m-(Methoxycarbonyl)pyridine	HMDB
Methyl 3-pyridinecarboxylate	HMDB
Methyl ester OF pyridine-3-carboxylic acid	HMDB
Methyl-nicotinate	HMDB
Nicometh	HMDB
Nicotinic acid methyl ester	HMDB
Nicotinic acid, methyl ester	HMDB
Nikomet	HMDB
Methylnicotinate	MeSH

Chemical Formula

C₇H₇NO₂

Average Molecular Mass

137.136 g/mol

Monoisotopic Mass

137.048 g/mol

CAS Registry Number

93-60-7

IUPAC Name

methyl pyridine-3-carboxylate

Traditional Name

heat spray

SMILES

COC(=O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

InChI Key

YNBADRVTZLEFNH-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
Methyl ester
Carboxylic acid ester
Azacycle
Monocarboxylic acid or derivatives
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

Not Available

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	193 g/L	ALOGPS
logP	0.45	ALOGPS
logP	0.76	ChemAxon
logS	0.15	ALOGPS
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	35.93 m³·mol⁻¹	ChemAxon
Polarizability	13.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-9400000000-7c3a8027277de3a14a41	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-9400000000-7c3a8027277de3a14a41	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-3915717ccabc67393833	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004r-9800000000-0cea1906676461ed29c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-25c4881143e47feacc46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-6ef3da21ae8cb58abff3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-d39e1ba22abd5ae85978	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004r-9700000000-c549580fcc9134d76868	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-708f104f0f9756cb0cf6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-32eb9e18a26af57d26c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-5685ba3190b1d8797adb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zfr-9600000000-22a2e3fff8ba9d56edc0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-e85db02b4f474d26b636	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-d9503a788323d33eecd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-9600000000-c54c379ee39a53af4ff8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-9800000000-9b5a7359997b2991b989	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-11c7a58d26a3d1b6b743	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-4a57feca57eb4437e7f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-cfea7dc96477fb5ebf5b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7r-9600000000-bacb939b30ab7d0aa156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9100000000-1f1aabacaabef9e522ef	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB13882

HMDB ID

HMDB0029806

FooDB ID

FDB001015

Phenol Explorer ID

Not Available

KNApSAcK ID

C00044235

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21111785

ChEBI ID

451700

PubChem Compound ID

7151

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Zhao XJ, Hao F, Huang C, Rantalainen M, Lei H, Tang H, Wang Y: Systems responses of rats to mequindox revealed by metabolic and transcriptomic profiling. J Proteome Res. 2012 Sep 7;11(9):4712-21. doi: 10.1021/pr300533a. Epub 2012 Aug 15.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

METHYL NICOTINATE (CHEM006658)

Structure for CHEM006658: METHYL NICOTINATE