AromaDb: A Database of Plant's Aroma Molecules

3,5-Diethyl-1,2,4-trithiolane Details

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

:Fragrance Type
roasted aroma??????

Physical and Chemical properties

PUBCHEM ID520895
Molecular Weight (mg/mol)180.36
Molecular FormulaC6H12S3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
IUPAC Name
Canonical SMILESCC[C@@H]1SS[C@@H](CC)S1
PUBCHEM IUPAC INCHIKEYWQXXXHMEBYGSBG-WDSKDSINSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA17.07
BBB Level0
Absorption Level0
EXT PPB#Prediction0
AlogP983.444
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.382748
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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3,5-Diethyl-1,2,4-trithiolane

Compound Image


2D Structure

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