AromaDb: A Database of Plant's Aroma Molecules

Diethylene disulfide Details

: IUPAC Name
1,4-Dithiane
:Chemical Class
:CAS Registry Number
505-29-3
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID10452
Molecular Weight (mg/mol)120.24
Molecular FormulaC4H8S2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
IUPAC Name1,4-Dithiane
Canonical SMILESC1CSCCS1
PUBCHEM IUPAC INCHIKEYLOZWAPSEEHRYPG-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-0.106

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level4
Absorption Level1
EXT PPB#Prediction0
AlogP981.227
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.651049
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
1 505-29-3 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 505-29-3 Diethylene disulfide

Compound Image


2D Structure

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