AromaDb: A Database of Plant's Aroma Molecules

di-sec-Butyl disulfide Details

: IUPAC Name
NA
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
sulphureous aroma??????

Physical and Chemical properties

PUBCHEM ID94314
Molecular Weight (mg/mol)178.364
Molecular FormulaC8H18S2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
IUPAC Name
Canonical SMILESCC[C@@H](C)SS[C@H](C)CC
PUBCHEM IUPAC INCHIKEYQTWKINKGAHTPFJ-HTQZYQBOSA-N
Solubility Level3
Vapour Pressure-0.817

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.37
BBB Level0
Absorption Level0
EXT PPB#Prediction0
AlogP983.885
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 LD500.865601
Ocular IrritancySevere
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 di-sec-Butyl disulfide

Compound Image


2D Structure

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