AromaDb: A Database of Plant's Aroma Molecules

4-Methylpyridine Details

: IUPAC Name
4-methylpyridine
:Chemical Class
:CAS Registry Number
108-89-4
:Description

:Fragrance Type
coffee

Physical and Chemical properties

PUBCHEM ID7963
Molecular Weight (mg/mol)93.1265
Molecular FormulaC6H7N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name4-methylpyridine
Canonical SMILESCc1ccncc1
PUBCHEM IUPAC INCHIKEYFKNQCJSGGFJEIZ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.811

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA12.9
BBB Level1
Absorption Level1
EXT PPB#Prediction0
AlogP981.165
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.704066 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
1 108-89-4
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 108-89-4 4-Methylpyridine

Compound Image


2D Structure

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(External database - ChemAxon)