AromaDb: A Database of Plant's Aroma Molecules

4,5-Dimethylthiazole Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
3581-91-7
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID62510
Molecular Weight (mg/mol)113.184
Molecular FormulaC5H7NS
Hydrogen Bond Donor CountNA
Hydrogen Bond Acceptor CountNA
Rotatable Bond CountNA
IUPAC Name
Canonical SMILESCc1ncsc1C
PUBCHEM IUPAC INCHIKEYUWSONZCNXUSTKW-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure0.036

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSANA
BBB Level2
Absorption Level1
EXT PPB#Prediction0
AlogP981.064
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.41362
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 3581-91-7
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3581-91-7 4,5-Dimethylthiazole

Compound Image


2D Structure

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