2-MERCAPTOANISOLE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | o-METHIOXYBENZENETHIOL, o-METHIOXYTHIOPHENOL, 2-METHOXYTHIOPHENOL |
| CAS number: | 7217-59-6 |
| COE number: | 11880 |
| JECFA number: | 1666 |
| FEMA number: | 4159 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 23642 |
| IUPAC Name | 2-methoxybenzenethiol |
| InChI | InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3 |
| InChI Key | DSCJETUEDFKYGN-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC=C1S |
| Molecular Formula | C7H8OS |
| Wikipedia | 2-methoxythiophenol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 140.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 85.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g I 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 g Q A A A A A C A S A 0 A I y B 4 A A B A S A A C B C A A A C C A A g I A A I i B o G C I g M J i K E M R q A M C A k w B E I q A e A Q A A A A A A A A A A A I A A A A A A A A A B A A A A A A A A A A A = = |
| Topological Polar Surface Area | 10.2 |
| Monoisotopic Mass | 140.03 |
| Exact Mass | 140.03 |
| 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+ | 0.9604 |
| Human Intestinal Absorption | HIA+ | 0.9951 |
| Caco-2 Permeability | Caco2+ | 0.7874 |
| P-glycoprotein Substrate | Non-substrate | 0.7800 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8683 |
| Non-inhibitor | 0.9528 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8147 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7507 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7092 |
| CYP450 2D6 Substrate | Non-substrate | 0.6847 |
| CYP450 3A4 Substrate | Non-substrate | 0.6503 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7663 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6489 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9462 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5560 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9117 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.7525 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9278 |
| Non-inhibitor | 0.9141 | |
| AMES Toxicity | Non AMES toxic | 0.8602 |
| Carcinogens | Non-carcinogens | 0.8236 |
| Fish Toxicity | High FHMT | 0.9272 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5199 |
| Honey Bee Toxicity | High HBT | 0.8884 |
| Biodegradation | Not ready biodegradable | 0.7501 |
| Acute Oral Toxicity | III | 0.8116 |
| Carcinogenicity (Three-class) | Warning | 0.4938 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2770 | LogS |
| Caco-2 Permeability | 1.6993 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9371 | LD50, mol/kg |
| Fish Toxicity | 1.4923 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1129 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Thiophenols |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophenols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Thiophenol - Phenol ether - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Arylthiol - Ether - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. |
From ClassyFire