Food Additive Profile
Pubchem ID 11419
CAS 583-60-8
IUPAC name 2-methylcyclohexan-1-one
Synonyms -
Categories Flavor enhancer
SMILES CC1CCCCC1=O
InCheykey InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3
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
112.172 0 1 0 17.1

*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 Slightly Soluble Weaker / Non binder High Non - Inhibitor Non 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