AromaDb: A Database of Plant's Aroma Molecules

Benzylmethyl sulfide Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
766-92-7
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID13016
Molecular Weight (mg/mol)138.234
Molecular FormulaC8H10S
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC Name
Canonical SMILESCSCc1ccccc1
PUBCHEM IUPAC INCHIKEYOFQPKKGMNWASPN-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA46.53
BBB Level1
Absorption Level1
EXT PPB#Prediction0
AlogP982.378
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 LD502.75008
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
1 766-92-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 766-92-7 Benzylmethyl sulfide

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures