AromaDb: A Database of Plant's Aroma Molecules

4-Butyrothiolactone Details

: IUPAC Name
2-Oxothiolane
:Chemical Class
:CAS Registry Number
1003-10-7
:Description

:Fragrance Type
garlic aroma??

Physical and Chemical properties

PUBCHEM ID13852
Molecular Weight (mg/mol)102.158
Molecular FormulaC4H6OS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name2-Oxothiolane
Canonical SMILESO=C1CCCS1
PUBCHEM IUPAC INCHIKEYKMSNYNIWEORQDJ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.519

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level2
Absorption Level1
EXT PPB#Prediction0
AlogP980.834
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD502.05786
Ocular IrritancyModerate
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 1003-10-7 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 1003-10-7 4-Butyrothiolactone

Compound Image


2D Structure

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