AromaDb: A Database of Plant's Aroma Molecules

Allyl propyl disulfide Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
2179-59-1
:Description

:Fragrance Type
garlic

Physical and Chemical properties

PUBCHEM ID16591
Molecular Weight (mg/mol)148.294
Molecular FormulaC6H12S2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC Name
Canonical SMILESC=CCSSCCC
PUBCHEM IUPAC INCHIKEYFCSSPCOFDUKHPV-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.298

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction0
AlogP982.875
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 ToxicityNon-Toxic
Rat Oral LD500.446567
Ocular IrritancyNone
Hepatotoxic#Prediction0
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 2179-59-1 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2179-59-1 Allyl propyl disulfide

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Welsh onion Allium fistulosum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)