Hydrogen peroxide
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Basic Info
| FADB-China ID | C0095 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Hydrogen peroxide |
| Molecular Chinese Name | 过氧化氢 |
| 2D Structure | |
| CAS Number | 7722-84-1 |
| PubChem CID | 784 |
| Formula | H2O2 |
| IUPAC Name | Hydrogen peroxide |
| InChI Key | MHAJPDPJQMAIIY-UHFFFAOYSA-N |
| InChI | InChI=1S/H2O2/c1-2/h1-2H |
| Canonical SMILES | OO |
| Isomeric SMILES | OO |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
Hydrogen peroxide
7722-84-1
Oxydol
Perhydrol
Hydrogen dioxide
Hydroperoxide
Superoxol
Interox
Inhibine
Dihydrogen dioxide
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 34.015 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 0 |
| Monoisotopic Mass | 34.005479304 |
| Exact Mass | 34.005479304 |
| XLogP | -0.9 |
| 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 |
ADMET
| 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 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | 0.3102 | LogS |
| Caco-2 Permeability | 0.9091 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.9249 | LD50, mol/kg |
| Fish Toxicity | 2.4280 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1641 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0058 |
| Food Image |  |
| Food Name | Pickles |
| Food Chinese Name | 渍菜（泡菜等） |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0060 |
| Food Image |  |
| Food Name | Fruit jelly |
| Food Chinese Name | 水果冻 |
| Food Type | Non-processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0061 |
| Food Image |  |
| Food Name | Peptone |
| Food Chinese Name | 蛋白冻 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0062 |
| Food Image |  |
| Food Name | Pastry |
| Food Chinese Name | 面点 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0063 |
| Food Image |  |
| Food Name | Mooncake |
| Food Chinese Name | 月饼 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Superoxide |
T3DB |
Link |
||
Zinc superoxide |
T3DB |
Link |
||
Potassium Tetraperoxochromate(V) |
FRCD, T3DB |
Link |
||
Calcium Peroxide |
FRCD |
Link |
||
Barium Peroxide |
FRCD |
Link |
||
Zinc peroxide |
T3DB |
Link |
||
Barium peroxide |
FRCD |
Link |
||
Uranium peroxide |
T3DB |
Link |
||
Potassium tetraperoxochromate(V) |
FRCD, T3DB |
Link |
||
CALCIUM PEROXIDE |
FRCD |
Link |