PERACETIC ACID
General Information
| Mainterm | PERACETIC ACID |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 79-21-0 |
| Regnum |
178.1010 172.892 173.370 173.315 172.560 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6585 |
| IUPAC Name | ethaneperoxoic acid |
| InChI | InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3 |
| InChI Key | KFSLWBXXFJQRDL-UHFFFAOYSA-N |
| Canonical SMILES | CC(=O)OO |
| Molecular Formula | C2H4O3 |
| Wikipedia | peracetic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 76.051 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 40.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 D A A A A A C 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 | 46.5 |
| Monoisotopic Mass | 76.016 |
| Exact Mass | 76.016 |
| XLogP3 | None |
| XLogP3-AA | -0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9668 |
| Human Intestinal Absorption | HIA+ | 0.9339 |
| Caco-2 Permeability | Caco2- | 0.6596 |
| P-glycoprotein Substrate | Non-substrate | 0.8393 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9570 |
| Non-inhibitor | 0.9853 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9537 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7762 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8013 |
| CYP450 2D6 Substrate | Non-substrate | 0.9278 |
| CYP450 3A4 Substrate | Non-substrate | 0.7677 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9058 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9227 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9436 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9547 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9846 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9827 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9872 |
| Non-inhibitor | 0.9726 | |
| AMES Toxicity | Non AMES toxic | 0.8996 |
| Carcinogens | Carcinogens | 0.6352 |
| Fish Toxicity | Low FHMT | 0.5301 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9654 |
| Honey Bee Toxicity | High HBT | 0.7605 |
| Biodegradation | Ready biodegradable | 0.6244 |
| Acute Oral Toxicity | III | 0.8006 |
| Carcinogenicity (Three-class) | Non-required | 0.6470 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1440 | LogS |
| Caco-2 Permeability | 0.4330 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6363 | LD50, mol/kg |
| Fish Toxicity | 2.3315 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2650 | 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 |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acetate salt - Peroxycarboxylic acid - Hydroperoxide - Carboxylic acid salt - Peroxol - 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. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group). |
From ClassyFire