AromaDb: A Database of Plant's Aroma Molecules

Diisoamyl trisulfide Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
955371-64-9
:Description

:Fragrance Type
garlic like aroma??

Physical and Chemical properties

PUBCHEM ID15667721
Molecular Weight (mg/mol)238.484
Molecular FormulaC10H22S3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCC(C)CCSSSCCC(C)C
PUBCHEM IUPAC INCHIKEYJTXFQKUKJPXFNH-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-2.478

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA18.46
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP985.137
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.827019
Ocular IrritancyNone
Hepatotoxic#Prediction1
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 955371-64-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 955371-64-9 Diisoamyl trisulfide

Compound Image


2D Structure

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