TERT-BUTYL PEROXYACETATE
General Information
| Mainterm | TERT-BUTYL PEROXYACETATE |
| CAS Reg.No.(or other ID) | 107-71-1 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61019 |
| IUPAC Name | tert-butyl ethaneperoxoate |
| InChI | InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3 |
| InChI Key | SWAXTRYEYUTSAP-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OOC(C)(C)C |
| Molecular Formula | C6H12O3 |
| Wikipedia | tert-butyl peroxyacetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.159 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 G g A A B A A A D E S A g A A C C A A A A A A I A A C Q C 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 | 35.5 |
| Monoisotopic Mass | 132.079 |
| Exact Mass | 132.079 |
| XLogP3 | None |
| XLogP3-AA | 1.1 |
| 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+ | 0.9699 |
| Human Intestinal Absorption | HIA+ | 0.9929 |
| Caco-2 Permeability | Caco2- | 0.5104 |
| P-glycoprotein Substrate | Non-substrate | 0.7607 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7688 |
| Non-inhibitor | 0.9234 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9497 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8306 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8640 |
| CYP450 2D6 Substrate | Non-substrate | 0.9103 |
| CYP450 3A4 Substrate | Non-substrate | 0.5411 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8349 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9438 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9030 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9470 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9167 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9957 |
| Non-inhibitor | 0.9549 | |
| AMES Toxicity | Non AMES toxic | 0.7232 |
| Carcinogens | Carcinogens | 0.7138 |
| Fish Toxicity | Low FHMT | 0.6093 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9849 |
| Honey Bee Toxicity | High HBT | 0.8792 |
| Biodegradation | Not ready biodegradable | 0.7809 |
| Acute Oral Toxicity | III | 0.8222 |
| Carcinogenicity (Three-class) | Non-required | 0.5125 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2218 | LogS |
| Caco-2 Permeability | 0.9693 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6393 | LD50, mol/kg |
| Fish Toxicity | 1.9675 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2423 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Peroxycarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Peroxycarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetate salt - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as peroxycarboxylic acids and derivatives. These are organic acids with the general formula OOC(R)=O (R = H, organyl group). |
From ClassyFire