THIOACETIC ACID
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | THIOACETIC ACID |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 507-09-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10484 |
| IUPAC Name | ethanethioic S-acid |
| InChI | InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4) |
| InChI Key | DUYAAUVXQSMXQP-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)S |
| Molecular Formula | C2H4OS |
| Wikipedia | thioacetic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 76.113 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 33.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 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 A A C A w A A C A A A A A A Q I A A A Q 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 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 | 18.1 |
| Monoisotopic Mass | 75.998 |
| Exact Mass | 75.998 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9825 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.6955 |
| P-glycoprotein Substrate | Non-substrate | 0.8495 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9673 |
| Non-inhibitor | 0.9887 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9353 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4457 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7284 |
| CYP450 2D6 Substrate | Non-substrate | 0.9166 |
| CYP450 3A4 Substrate | Non-substrate | 0.8076 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7880 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8885 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9671 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9262 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9778 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8801 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9745 |
| Non-inhibitor | 0.9751 | |
| AMES Toxicity | Non AMES toxic | 0.6646 |
| Carcinogens | Carcinogens | 0.6213 |
| Fish Toxicity | High FHMT | 0.7121 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8628 |
| Honey Bee Toxicity | High HBT | 0.8685 |
| Biodegradation | Ready biodegradable | 0.5378 |
| Acute Oral Toxicity | III | 0.7182 |
| Carcinogenicity (Three-class) | Non-required | 0.6640 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.5351 | LogS |
| Caco-2 Permeability | 1.6274 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2276 | LD50, mol/kg |
| Fish Toxicity | 1.6238 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0241 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carbothioic S-acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Carbothioic S-acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbothioic s-acid - Carbodithioic acid - Thiocarboxylic 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 carbothioic s-acids. These are organic acids with the general formula RCS-OH (R=H, organic group). |
From ClassyFire