AromaDb: A Database of Plant's Aroma Molecules

2,3,5-Trimethylpyrazine Details

: IUPAC Name
2,3,5-trimethylpyrazine
:Chemical Class
:CAS Registry Number
14667-55-1
:Description

:Fragrance Type
baked potato

Physical and Chemical properties

PUBCHEM ID26808
Molecular Weight (mg/mol)122.168
Molecular FormulaC7H10N2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC Name2,3,5-trimethylpyrazine
Canonical SMILESCc1cnc(C)c(C)n1
PUBCHEM IUPAC INCHIKEYIAEGWXHKWJGQAZ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-1.01

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA25.8
BBB Level2
Absorption Level1
EXT PPB#Prediction0
AlogP980.376
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.00226 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 14667-55-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 14667-55-1 2,3,5-Trimethylpyrazine

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Vetiver, Khus Gulabi Vetiveria zizanoides gulabi essential oil

Compound Image


2D Structure

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(External database - ChemAxon)