AromaDb: A Database of Plant's Aroma Molecules

2,5-Dimethyl-3,4-dithiahexane Details

: IUPAC Name
Diisopropyldisulfide
:Chemical Class
Alkane
:CAS Registry Number
4253-89-8
:Description

:Fragrance Type
oniony

Physical and Chemical properties

PUBCHEM ID77932
Molecular Weight (mg/mol)150.31
Molecular FormulaC6H14S2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameDiisopropyldisulfide
Canonical SMILESCC(C)SSC(C)C
PUBCHEM IUPAC INCHIKEYLZAZXBXPKRULLB-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.25

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level0
Absorption Level0
EXT PPB#Prediction0
AlogP982.838
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 ToxicityToxic
Rat Oral LD500.624161
Ocular IrritancyModerate
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 4253-89-8
2 4253-89-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 4253-89-8 2,5-Dimethyl-3,4-dithiahexane

Compound Image


2D Structure

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