AromaDb: A Database of Plant's Aroma Molecules

5-Acetyl-2,3-dihydro-1,4-thiazine Details

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

:Fragrance Type
roasted aroma

Physical and Chemical properties

PUBCHEM ID526853
Molecular Weight (mg/mol)143.211
Molecular FormulaC6H9NOS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
IUPAC Name
Canonical SMILESCC(=O)/C1=C/SCCN1
PUBCHEM IUPAC INCHIKEYYJSKAAVPUSXIPL-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-3.674

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA42.85
BBB Level4
Absorption Level1
EXT PPB#Prediction0
AlogP98-0.421
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 ToxicityToxic
Rat Oral LD500.358749
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

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 5-Acetyl-2,3-dihydro-1,4-thiazine

Compound Image


2D Structure

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