(±)-ETHYL 3-MERCAPTO-2-METHYLBUTANOATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 888021-82-7 |
| JECFA number: | 1928 |
| FEMA number: | 4392 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/124 |
| Tox Monograph: | FAS 64-JECFA 73/255 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 20656016 |
| IUPAC Name | ethyl 2-methyl-3-sulfanylbutanoate |
| InChI | InChI=1S/C7H14O2S/c1-4-9-7(8)5(2)6(3)10/h5-6,10H,4H2,1-3H3 |
| InChI Key | YWBKQHMUWNMQOP-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(=O)C(C)C(C)S |
| Molecular Formula | C7H14O2S |
| Wikipedia | ethyl 3-mercapto-2-methylbutanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 162.247 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 114.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 A A A A A A A A A A A A A A A A A G g Q A A A A A D Q C k w A K C C A A A B A Q I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A C A A A E A A A A A A A A A A A I 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 | 27.3 |
| Monoisotopic Mass | 162.071 |
| Exact Mass | 162.071 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9805 |
| Human Intestinal Absorption | HIA+ | 0.9957 |
| Caco-2 Permeability | Caco2+ | 0.6567 |
| P-glycoprotein Substrate | Non-substrate | 0.8460 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9108 |
| Non-inhibitor | 0.9250 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9329 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6297 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8132 |
| CYP450 2D6 Substrate | Non-substrate | 0.9010 |
| CYP450 3A4 Substrate | Non-substrate | 0.6876 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7511 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8609 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9481 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9229 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9530 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7243 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9883 |
| Non-inhibitor | 0.9347 | |
| AMES Toxicity | Non AMES toxic | 0.8889 |
| Carcinogens | Carcinogens | 0.7450 |
| Fish Toxicity | High FHMT | 0.6629 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7817 |
| Honey Bee Toxicity | High HBT | 0.8997 |
| Biodegradation | Ready biodegradable | 0.7615 |
| Acute Oral Toxicity | III | 0.6401 |
| Carcinogenicity (Three-class) | Non-required | 0.5857 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9885 | LogS |
| Caco-2 Permeability | 1.3919 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9037 | LD50, mol/kg |
| Fish Toxicity | 2.1964 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5532 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire