AromaDb: A Database of Plant's Aroma Molecules

Benzyl disulfide Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
150-60-7
:Description

:Fragrance Type
caramellic

Physical and Chemical properties

PUBCHEM ID9012
Molecular Weight (mg/mol)246.398
Molecular FormulaC14H14S2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
IUPAC Name
Canonical SMILESc2ccc(CSSCc1ccccc1)cc2
PUBCHEM IUPAC INCHIKEYGVPWHKZIJBODOX-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP984.552
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.92403
Ocular IrritancyMild
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
1 150-60-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 150-60-7 Benzyl disulfide

Compound Image


2D Structure

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