ACETONE PEROXIDES
General Information
| Chemical Names: | A MIXTURE OF MONOMERIC AND LINEAR DIMERIC ACETONE PEROXIDE WITH MINOR PROPORTIONS OF HIGHER POLYMERS |
| CAS number: | 1336-17-0 (MONOMER); 1073-91-2 (DIMER) |
| INS: | 929 |
| Functional Class: |
Food Additives FLOUR_TREATMENT_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1965 |
| Meeting: | 09 |
| Specs Code: | N |
| Report: | NMRS 40/TRS 339-JECFA 9/14 |
| Tox Monograph: | NOT PREPARED |
| Specification: | FAS 67.29/NMRS 40A,B,C-JECFA 9/117; COMPENDIUM/19 (WITHDRAWN 2000) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15908632 |
| IUPAC Name | 2,2-dihydroperoxypropane |
| InChI | InChI=1S/C3H8O4/c1-3(2,6-4)7-5/h4-5H,1-2H3 |
| InChI Key | XJHMOGCOFPLTNG-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(OO)OO |
| Molecular Formula | C3H8O4 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.093 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 44.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A O 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 D A A A C A S A g A A C 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 A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 58.9 |
| Monoisotopic Mass | 108.042 |
| Exact Mass | 108.042 |
| XLogP3 | None |
| XLogP3-AA | -0.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9002 |
| Human Intestinal Absorption | HIA- | 0.7355 |
| Caco-2 Permeability | Caco2- | 0.6892 |
| P-glycoprotein Substrate | Non-substrate | 0.7414 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9331 |
| Non-inhibitor | 0.9780 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9634 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7597 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8306 |
| CYP450 2D6 Substrate | Non-substrate | 0.8808 |
| CYP450 3A4 Substrate | Non-substrate | 0.6231 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9378 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8333 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8992 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9548 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9460 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9934 |
| Non-inhibitor | 0.9336 | |
| AMES Toxicity | Non AMES toxic | 0.6468 |
| Carcinogens | Carcinogens | 0.5911 |
| Fish Toxicity | Low FHMT | 0.8482 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9913 |
| Honey Bee Toxicity | High HBT | 0.7885 |
| Biodegradation | Not ready biodegradable | 0.8296 |
| Acute Oral Toxicity | III | 0.6226 |
| Carcinogenicity (Three-class) | Non-required | 0.6967 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8747 | LogS |
| Caco-2 Permeability | -0.2722 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7460 | LD50, mol/kg |
| Fish Toxicity | 2.9002 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.5688 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic hydroperoxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic hydroperoxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydroperoxide - Alkyl hydroperoxide - Peroxol - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. |
From ClassyFire