AromaDb: A Database of Plant's Aroma Molecules

Benzenethiol Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
garlic-like

Physical and Chemical properties

PUBCHEM ID12205936
Molecular Weight (mg/mol)110.18
Molecular FormulaC6H6S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name
Canonical SMILESSc1cccc[13cH]1
PUBCHEM IUPAC INCHIKEYRMVRSNDYEFQCLF-AZXPZELESA-N
Solubility Level3
Vapour Pressure0.27

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level1
Absorption Level1
EXT PPB#Prediction1
AlogP982.189
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.19041
Ocular IrritancySevere
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Benzenethiol

Compound Image


2D Structure

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