2-TETRAHYDROFURFURYL 2-MERCAPTOPROPIONATE
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 99253-91-5 |
| JECFA number: | 2093 |
| FEMA number: | 4535 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| Specs Code: | N |
| Comments: | Additional data required to compelete evaluation |
| Report: | TRS 974-JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71587372 |
| IUPAC Name | oxolan-2-ylmethyl 2-sulfanylpropanoate |
| InChI | InChI=1S/C8H14O3S/c1-6(12)8(9)11-5-7-3-2-4-10-7/h6-7,12H,2-5H2,1H3 |
| InChI Key | GPTNPEYKJNADPL-UHFFFAOYSA-N |
| Canonical SMILES | CC(C(=O)OCC1CCCO1)S |
| Molecular Formula | C8H14O3S |
| Wikipedia | 2-tetrahydrofurfuryl 2-mercaptopropionate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.257 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Complexity | 160.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M A B A A A A A A A A A A A A A A A A A A S 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 C B S 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 B A A I A A A A C A A A E A A A C A A C A I A g 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 = = |
| Topological Polar Surface Area | 36.5 |
| Monoisotopic Mass | 190.066 |
| Exact Mass | 190.066 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| 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+ | 0.9753 |
| Human Intestinal Absorption | HIA+ | 0.9764 |
| Caco-2 Permeability | Caco2+ | 0.5107 |
| P-glycoprotein Substrate | Non-substrate | 0.6941 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7834 |
| Non-inhibitor | 0.5900 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7130 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7699 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7722 |
| CYP450 2D6 Substrate | Non-substrate | 0.8422 |
| CYP450 3A4 Substrate | Non-substrate | 0.6271 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7072 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.5253 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9155 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5515 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9267 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6032 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9414 |
| Non-inhibitor | 0.8108 | |
| AMES Toxicity | Non AMES toxic | 0.7183 |
| Carcinogens | Non-carcinogens | 0.8394 |
| Fish Toxicity | High FHMT | 0.6216 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8500 |
| Honey Bee Toxicity | High HBT | 0.7550 |
| Biodegradation | Ready biodegradable | 0.5877 |
| Acute Oral Toxicity | III | 0.6287 |
| Carcinogenicity (Three-class) | Non-required | 0.5745 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6378 | LogS |
| Caco-2 Permeability | 0.9620 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0565 | LD50, mol/kg |
| Fish Toxicity | 2.3580 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4543 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Tetrahydrofurans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetrahydrofurans |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
From ClassyFire