Food Additive Profile
Pubchem ID 5971
CAS 57-06-7
IUPAC name 3-isothiocyanatoprop-1-ene
Synonyms -
Categories Flavor enhancer
SMILES C=CCN=C=S
InCheykey InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
Natural YES
E No. -
GHS Siginal Danger
ADI Value -

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Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
99.151 0 2 2 44.4

*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 High Non - Inhibitor Toxic

*Prediction Method

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

References




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