AromaDb: A Database of Plant's Aroma Molecules

Allyl sulfhydrate Details

: IUPAC Name
Allylmercaptan
:Chemical Class
:CAS Registry Number
870-23-5
:Description

:Fragrance Type
pungent

Physical and Chemical properties

PUBCHEM ID13367
Molecular Weight (mg/mol)74.147
Molecular FormulaC3H6S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC NameAllylmercaptan
Canonical SMILESC=CCS
PUBCHEM IUPAC INCHIKEYULIKDJVNUXNQHS-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure2.804

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA27.69
BBB Level4
Absorption Level1
EXT PPB#Prediction0
AlogP981.23
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.403032
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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
1 870-23-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 870-23-5 Allyl sulfhydrate

Compound Image


2D Structure

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