AromaDb: A Database of Plant's Aroma Molecules

Methacrylonitrile Details

: IUPAC Name
2-methylprop-2-enenitrile
:Chemical Class
Nitrile
:CAS Registry Number
126-98-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID31368
Molecular Weight (mg/mol)67.0892
Molecular FormulaC4H5N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name2-methylprop-2-enenitrile
Canonical SMILESC=C(C)C#N
PUBCHEM IUPAC INCHIKEYGYCMBHHDWRMZGG-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure2.079

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA23.8
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.188
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 LD500.689647 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction1
Effected Human Genes

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
1 126-98-7 CAT Rattus norvegicus methacrylonitrile results in decreased activity of CAT protein decreases^activity 15865260
2 126-98-7 CYP2E1 Rattus norvegicus methacrylonitrile results in increased activity of CYP2E1 protein increases^activity 11939710
3 126-98-7 CYP2E1 Rattus norvegicus methacrylonitrile results in increased expression of CYP2E1 mRNA increases^expression 11939710
4 126-98-7 CYP2E1 Rattus norvegicus methacrylonitrile results in increased expression of CYP2E1 protein increases^expression 11939710
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 126-98-7 Methacrylonitrile

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)