Food Additive Profile
Pubchem ID 5370448
CAS 33922-80-4
IUPAC name (E)-1-[(E)-prop-1-enyl]sulfanylprop-1-ene
Synonyms -
Categories Flavor enhancer
SMILES CC=CSC=CC
InCheykey InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
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
114.206 0 1 2 25.3

*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 Optimal Solubility 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 Non-Mutagen Irritant Irritant Irritant Degradable

References




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