AromaDb: A Database of Plant's Aroma Molecules

Benzyldithiomethane Details

: IUPAC Name
Methylbenzyldisulfide
:Chemical Class
:CAS Registry Number
699-10-5
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID12779
Molecular Weight (mg/mol)170.3
Molecular FormulaC8H10S2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
IUPAC NameMethylbenzyldisulfide
Canonical SMILESCSSCc1ccccc1
PUBCHEM IUPAC INCHIKEYNWYGPVZOBBHKLI-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.148

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level0
Absorption Level0
EXT PPB#Prediction0
AlogP982.969
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.581221
Ocular IrritancyMild
Hepatotoxic#Prediction0
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
1 699-10-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 699-10-5 Benzyldithiomethane

Compound Image


2D Structure

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