HYDROGEN PEROXIDE
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | HYDROGEN PEROXIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7722-84-1 |
| Regnum |
175.105 178.1010 178.1005 172.892 173.370 172.167 172.723 173.315 172.814 160.105 160.185 133.195 133.113 133.118 133.136 133.144 160.145 173.356 184.1366 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 784 |
| IUPAC Name | hydrogen peroxide |
| InChI | InChI=1S/H2O2/c1-2/h1-2H |
| InChI Key | MHAJPDPJQMAIIY-UHFFFAOYSA-N |
| Canonical SMILES | OO |
| Molecular Formula | H2O2 |
| Wikipedia | hydrogen peroxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 34.014 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 0.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Q A 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 A A A A D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A 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 | 40.5 |
| Monoisotopic Mass | 34.005 |
| Exact Mass | 34.005 |
| XLogP3 | None |
| XLogP3-AA | -0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 2 |
| 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+ | 0.9422 |
| Human Intestinal Absorption | HIA+ | 0.8860 |
| Caco-2 Permeability | Caco2- | 0.5154 |
| P-glycoprotein Substrate | Non-substrate | 0.8820 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9779 |
| Non-inhibitor | 0.9942 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9370 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5038 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8582 |
| CYP450 2D6 Substrate | Non-substrate | 0.8945 |
| CYP450 3A4 Substrate | Non-substrate | 0.8030 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8917 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9331 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9308 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9464 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9383 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9156 |
| Non-inhibitor | 0.9698 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Carcinogens | 0.7840 |
| Fish Toxicity | Low FHMT | 0.9389 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7729 |
| Honey Bee Toxicity | High HBT | 0.7208 |
| Biodegradation | Not ready biodegradable | 0.6327 |
| Acute Oral Toxicity | II | 0.7623 |
| Carcinogenicity (Three-class) | Non-required | 0.6274 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3102 | LogS |
| Caco-2 Permeability | 0.9091 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9249 | LD50, mol/kg |
| Fish Toxicity | 2.4280 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1641 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Inorganic compounds |
|---|---|
| Superclass | Homogeneous non-metal compounds |
| Class | Homogeneous other non-metal compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Homogeneous other non-metal compounds |
| Alternative Parents |
|
| Molecular Framework | Not available |
| Substituents | Homogeneous other non metal |
| Description | This compound belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other non-metals'. |
From ClassyFire