AromaDb: A Database of Plant's Aroma Molecules

Butyl mustard oil Details

: IUPAC Name
Butylisothiocyanate
:Chemical Class
:CAS Registry Number
592-82-5
:Description

:Fragrance Type
fruity

Physical and Chemical properties

PUBCHEM ID11613
Molecular Weight (mg/mol)115.2
Molecular FormulaC5H9NS
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC NameButylisothiocyanate
Canonical SMILESCCCCN=C=S
PUBCHEM IUPAC INCHIKEYLIMQQADUEULBSO-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.341
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 ToxicityToxic
Rat Oral LD500.440712
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

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
1 592-82-5 NA NA NA NA NA
2 592-82-5 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 592-82-5 Butyl mustard oil

Compound Image


2D Structure

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