THIODIPROPIONIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | THIODIPROPIONIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 111-17-1 |
| Regnum |
175.300 178.2010 177.1010 181.24 182.3109 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8096 |
| IUPAC Name | 3-(2-carboxyethylsulfanyl)propanoic acid |
| InChI | InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10) |
| InChI Key | ODJQKYXPKWQWNK-UHFFFAOYSA-N |
| Canonical SMILES | C(CSCCC(=O)O)C(=O)O |
| Molecular Formula | C6H10O4S |
| Wikipedia | thiodipropionic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 178.202 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 130.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 C A A A C A C E w A C A C A A A A g g I A A C Q C A A A A A A A A B A A A A E A A A A A A A A g A A A A Q A A A A A 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 A A A A A A A = = |
| Topological Polar Surface Area | 99.9 |
| Monoisotopic Mass | 178.03 |
| Exact Mass | 178.03 |
| XLogP3 | None |
| XLogP3-AA | -0.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.6569 |
| Human Intestinal Absorption | HIA+ | 0.8984 |
| Caco-2 Permeability | Caco2- | 0.6105 |
| P-glycoprotein Substrate | Non-substrate | 0.6332 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9643 |
| Non-inhibitor | 0.9691 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9186 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8697 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8767 |
| CYP450 2D6 Substrate | Non-substrate | 0.8823 |
| CYP450 3A4 Substrate | Non-substrate | 0.7744 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9516 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9526 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9665 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9579 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9504 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9950 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8806 |
| Non-inhibitor | 0.9382 | |
| AMES Toxicity | Non AMES toxic | 0.8446 |
| Carcinogens | Non-carcinogens | 0.8354 |
| Fish Toxicity | High FHMT | 0.8738 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7793 |
| Honey Bee Toxicity | High HBT | 0.6336 |
| Biodegradation | Ready biodegradable | 0.5423 |
| Acute Oral Toxicity | III | 0.8122 |
| Carcinogenicity (Three-class) | Non-required | 0.6940 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4512 | LogS |
| Caco-2 Permeability | 0.4664 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8056 | LD50, mol/kg |
| Fish Toxicity | 2.7173 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0547 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dicarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid - Dicarboxylic acid or derivatives - Dialkylthioether - Sulfenyl compound - Thioether - Carboxylic acid - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
From ClassyFire