Food Additive Profile
Pubchem ID 7918
CAS 108-24-7
IUPAC name acetyl acetate
Synonyms -
Categories Flavor enhancer
SMILES CC(=O)OC(=O)C
InCheykey InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
Natural nan
E No. -
GHS Siginal Danger
ADI Value -

Download 3D Conformer :

                    

Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
102.089 0 3 2 43.4

*Prediction Method

ADME Predicted Parameters
Human Intestinal Absorption Aqueous Solubility Level Plasma Protein Binding Level Blood Brain Barrier Penetration CYP2DE Binding Level Hepatotoxicity Level
Good Absorption Optimal Solubility Weaker / Non binder Low Non - Inhibitor Toxic

*Prediction Method

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

References




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