AromaDb: A Database of Plant's Aroma Molecules

3-Carbomethoxypyridine Details

: IUPAC Name
Methylnicotinate
:Chemical Class
:CAS Registry Number
93-60-7
:Description

:Fragrance Type
Tobacco

Physical and Chemical properties

PUBCHEM ID7151
Molecular Weight (mg/mol)137.14
Molecular FormulaC7H7NO2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC NameMethylnicotinate
Canonical SMILESCOC(=O)c1cccnc1
PUBCHEM IUPAC INCHIKEYYNBADRVTZLEFNH-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.194

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.534
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.78731
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 93-60-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 93-60-7 3-Carbomethoxypyridine

Compound Image


2D Structure

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