Benzoyl peroxide
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Basic Info
| FADB-China ID | C0159 |
| Substance Name | Flour treatment agents |
| Substance Chinese Name | 面粉处理剂 |
| Molecular Name | Benzoyl peroxide |
| Molecular Chinese Name | 过氧化苯甲酰 |
| 2D Structure | |
| CAS Number | 94-36-0 |
| PubChem CID | 7187 |
| Formula | C14H10O4 |
| IUPAC Name | Benzoyl benzenecarboperoxoate |
| InChI Key | OMPJBNCRMGITSC-UHFFFAOYSA-N |
| InChI | InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2 |
| Isomeric SMILES | C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2 |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Improve color, Improve taste |
| Molecular Synonyms |
BENZOYL PEROXIDE
94-36-0
Peroxide, dibenzoyl
Benzoperoxide
Benzoyl superoxide
Acetoxyl
Lucidol
Benoxyl
Panoxyl
Dibenzoyl peroxide
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 242.23 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 258 |
| Monoisotopic Mass | 242.0579088 |
| Exact Mass | 242.0579088 |
| XLogP | 3.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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+ | 0.9810 |
| Human Intestinal Absorption | HIA+ | 0.9740 |
| Caco-2 Permeability | Caco2+ | 0.6039 |
| P-glycoprotein Substrate | Non-substrate | 0.7674 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8105 |
| Non-inhibitor | 0.9357 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8969 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8133 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8424 |
| CYP450 2D6 Substrate | Non-substrate | 0.9328 |
| CYP450 3A4 Substrate | Non-substrate | 0.7328 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5054 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7265 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9455 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8180 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9604 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7642 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9837 |
| Non-inhibitor | 0.9598 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6506 |
| Fish Toxicity | High FHMT | 0.9788 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9185 |
| Honey Bee Toxicity | High HBT | 0.6593 |
| Biodegradation | Ready biodegradable | 0.7563 |
| Acute Oral Toxicity | IV | 0.6304 |
| Carcinogenicity (Three-class) | Non-required | 0.6064 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.5649 | LogS |
| Caco-2 Permeability | 0.7065 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.5286 | LD50, mol/kg |
| Fish Toxicity | 0.1499 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5703 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0009 |
| Food Image |  |
| Food Name | Noodle |
| Food Chinese Name | 面条 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |
| FADB-China ID | F0010 |
| Food Image |  |
| Food Name | Dumpling wrapper |
| Food Chinese Name | 饺子皮 |
| Food Type | Processed food |
| References | List of food additives that may be easily abused in food (first batch) |