Food Additive Profile
Pubchem ID 79089
CAS 632-15-5
IUPAC name 3,4-dimethylthiophene
Synonyms -
Categories Flavor enhancer
SMILES CC1=CSC=C1C
InCheykey InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
Natural YES
E No. -
GHS Siginal -
ADI Value -

Download 3D Conformer :

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
112.19 0 1 0 28.2

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Moderate Absorption Slightly Soluble Weaker / Non binder High Non - Inhibitor Toxic

*Prediction Method

Toxicity Predicted Parameters
Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability
Carcinogen Non-Toxic Mutagen Irritant Irritant Irritant Non-Degradable

References




Copyright © CSIR-Indian Institute of Toxicology Research| All rights reserved.
Designed & Developed by : Computational Toxicology Facility, CSIR-IITR