AromaDb: A Database of Plant's Aroma Molecules

2,6-Dimethyl-3,4,5-trithiaheptane Details

: IUPAC Name
Diisopropyltrisulfide
:Chemical Class
Alkane
:CAS Registry Number
5943-34-0
:Description

:Fragrance Type
garlic-like aroma

Physical and Chemical properties

PUBCHEM ID80046
Molecular Weight (mg/mol)182.376
Molecular FormulaC6H14S3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameDiisopropyltrisulfide
Canonical SMILESCC(C)SSSC(C)C
PUBCHEM IUPAC INCHIKEYWUZSBMCRYUJOEU-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.021

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level0
Absorption Level0
EXT PPB#Prediction0
AlogP983.428
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.593839
Ocular IrritancyMild
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 5943-34-0
2 5943-34-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 5943-34-0 2,6-Dimethyl-3,4,5-trithiaheptane

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures