AromaDb: A Database of Plant's Aroma Molecules

4-Methylthiobutanonitrile Details

: IUPAC Name
4-methylsulfanylbutanenitrile oxide
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID46173192
Molecular Weight (mg/mol)131.196
Molecular FormulaC5H9NOS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC Name4-methylsulfanylbutanenitrile oxide
Canonical SMILESCSCCCC#N=O
PUBCHEM IUPAC INCHIKEYGFYBDDDYHVWODP-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.869

Absorption and Metabolism information

XLOGP3 AA0.4
CACTVS TPSA56
BBB Level4
Absorption Level1
EXT PPB#Prediction0
AlogP980.166
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.971724 g/kg_body_weight
Ocular IrritancyMild
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4-Methylthiobutanonitrile

Compound Image


2D Structure

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