AromaDb: A Database of Plant's Aroma Molecules

Diethyl disulfide Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
110-81-6
:Description

:Fragrance Type
cabbage

Physical and Chemical properties

PUBCHEM ID8077
Molecular Weight (mg/mol)122.256
Molecular FormulaC4H10S2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCCSSCC
PUBCHEM IUPAC INCHIKEYCETBSQOFQKLHHZ-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.782

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA9.23
BBB Level1
Absorption Level1
EXT PPB#Prediction0
AlogP982.083
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 LD500.900026
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
1 110-81-6
2 110-81-6
3 110-81-6 ATAD5 Homo sapiens qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5: Summary Inactive
4 110-81-6 ATAD5 Homo sapiens qHTS assay for small molecules that induce genotoxicity in human embryonic kidney cells expressing luciferase-tagged ATAD5: Summary Inactive
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 110-81-6 Diethyl disulfide

Compound Image


2D Structure

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