AromaDb: A Database of Plant's Aroma Molecules

Pyrazine, 1,4-dioxide Details

: IUPAC Name
2,3,5,6-tetradeuterio-4-oxidopyrazin-1-ium 1-oxide
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID71751880
Molecular Weight (mg/mol)116.111
Molecular FormulaC4H4N2O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
IUPAC Name2,3,5,6-tetradeuterio-4-oxidopyrazin-1-ium 1-oxide
Canonical SMILESO=[n+]1ccn([O-])cc1
PUBCHEM IUPAC INCHIKEYSXTKIFFXFIDYJF-RHQRLBAQSA-N
Solubility Level5
Vapour Pressure-0.013

Absorption and Metabolism information

XLOGP3 AA-1.6
CACTVS TPSA46.4
BBB Level4
Absorption Level3
EXT PPB#Prediction0
AlogP98-2.806
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.666422 g/kg_body_weight
Ocular IrritancyModerate
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Pyrazine, 1,4-dioxide

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Mulethi Mishri Glucyrrhiza glabra mulethi essential oil

Compound Image


2D Structure

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(External database - ChemAxon)