AromaDb: A Database of Plant's Aroma Molecules

Benzyl isothiocyanate Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
532-55-8
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID68284
Molecular Weight (mg/mol)163.201
Molecular FormulaC8H5NOS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
IUPAC Name
Canonical SMILESO=C(N=C=S)c1ccccc1
PUBCHEM IUPAC INCHIKEYCPEKAXYCDKETEN-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA9.23
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.461
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.242939
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 532-55-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 532-55-8 Benzyl isothiocyanate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Golden trumpet Allamanda cathartica essential oil

Compound Image


2D Structure

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(External database - ChemAxon)