Food Additive Profile
Pubchem ID 7509
CAS 100-53-8
IUPAC name phenylmethanethiol
Synonyms -
Categories Flavor enhancer
SMILES C1=CC=C(C=C1)CS
InCheykey InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Natural YES
E No. -
GHS Siginal Warning
ADI Value -

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Physicochemical Properties
Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Rotatable bonds Topological Polor Surface Area
124.201 1 1 1 1.0

*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 Non Toxic

*Prediction Method

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

References




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