AromaDb: A Database of Plant's Aroma Molecules

Benzylmercaptan Details

: IUPAC Name
phenylmethanethiol
:Chemical Class
:CAS Registry Number
100-53-8
:Description

:Fragrance Type
fruity aroma

Physical and Chemical properties

PUBCHEM ID7509
Molecular Weight (mg/mol)124.207
Molecular FormulaC7H8S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name
Canonical SMILESSCc1ccccc1
PUBCHEM IUPAC INCHIKEYUENWRTRMUIOCKN-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.449

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level1
EXT PPB#Prediction0
AlogP982.196
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 LD502.10799
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
1 100-53-8
2 100-53-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 100-53-8 Benzylmercaptan

Compound Image


2D Structure

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