BENZOYL PEROXIDE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | BENZOYL PEROXIDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 94-36-0 |
| Regnum |
175.105 176.170 177.2600 177.2420 133.102 133.106 133.141 133.183 137.105 172.814 133.111 133.165 133.181 133.195 184.1157 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7187 |
| IUPAC Name | benzoyl benzenecarboperoxoate |
| 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 |
| InChI Key | OMPJBNCRMGITSC-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2 |
| Molecular Formula | C14H10O4 |
| Wikipedia | benzoyl peroxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 242.23 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 258.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w 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 w Y A A A A A A A A A A B Q A A A G g A A B A A A D A C A m A A w C I A A A A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A F R C A M Q A k w A E I i Y e I y C C 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 = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 242.058 |
| Exact Mass | 242.058 |
| XLogP3 | None |
| XLogP3-AA | 3.5 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| 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 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5649 | LogS |
| Caco-2 Permeability | 0.7065 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5286 | LD50, mol/kg |
| Fish Toxicity | 0.1499 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5703 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl peroxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoyl peroxides |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzoyl peroxide - Peroxybenzoate - Benzoic acid or derivatives - Benzoyl - Dicarboxylic acid or derivatives - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoyl peroxides. These are organic compounds containing two benzoyl groups O-linked to each other via a peroxide group. Their skeleton has the general formula [C6H5C(O)]2O2. |
From ClassyFire