PHENETHYL MERCAPTAN
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 2-PHENETHYLTHIOL |
| Chemical Names: | 2-PHENYLETHANETHIOL |
| CAS number: | 4410-99-5 |
| JECFA number: | 527 |
| FEMA number: | 3894 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1999 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 896-JECFA 53/32 |
| Tox Monograph: | FAS 44-JECFA 53/125 |
| Specification: | COMPENDIUM ADDENDUM 7/FNP 52 Add.7/118 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 78126 |
| IUPAC Name | 2-phenylethanethiol |
| InChI | InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 |
| InChI Key | ZMRFRBHYXOQLDK-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)CCS |
| Molecular Formula | C8H10S |
| Wikipedia | phenethyl mercaptan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 138.228 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 65.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w A A B A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G A Q A A A A A D A C E W A C w A I A A A A S A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A c A g I A O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 1.0 |
| Monoisotopic Mass | 138.05 |
| Exact Mass | 138.05 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9659 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.8440 |
| P-glycoprotein Substrate | Non-substrate | 0.8059 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9170 |
| Non-inhibitor | 0.9511 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7846 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6231 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8129 |
| CYP450 2D6 Substrate | Non-substrate | 0.7391 |
| CYP450 3A4 Substrate | Non-substrate | 0.8046 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6047 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7484 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7960 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5619 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9115 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5509 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8565 |
| Non-inhibitor | 0.9197 | |
| AMES Toxicity | Non AMES toxic | 0.9045 |
| Carcinogens | Non-carcinogens | 0.6987 |
| Fish Toxicity | High FHMT | 0.7814 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9715 |
| Honey Bee Toxicity | High HBT | 0.7614 |
| Biodegradation | Not ready biodegradable | 0.7133 |
| Acute Oral Toxicity | II | 0.5602 |
| Carcinogenicity (Three-class) | Non-required | 0.5953 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9389 | LogS |
| Caco-2 Permeability | 2.0906 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2109 | LD50, mol/kg |
| Fish Toxicity | 1.3642 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2645 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Alkylthiol - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire