TERT-BUTYL PEROXIDE
General Information
| Mainterm | TERT-BUTYL PEROXIDE |
| CAS Reg.No.(or other ID) | 110-05-4 |
| Regnum |
176.170 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8033 |
| IUPAC Name | 2-tert-butylperoxy-2-methylpropane |
| InChI | InChI=1S/C8H18O2/c1-7(2,3)9-10-8(4,5)6/h1-6H3 |
| InChI Key | LSXWFXONGKSEMY-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C)OOC(C)(C)C |
| Molecular Formula | C8H18O2 |
| Wikipedia | tert-butylperoxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.23 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 80.8 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 B A A A D E S A g A A 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 A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 18.5 |
| Monoisotopic Mass | 146.131 |
| Exact Mass | 146.131 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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+ | 0.9826 |
| Human Intestinal Absorption | HIA+ | 0.9966 |
| Caco-2 Permeability | Caco2+ | 0.6170 |
| P-glycoprotein Substrate | Non-substrate | 0.7996 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7992 |
| Non-inhibitor | 0.9475 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9366 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6768 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8591 |
| CYP450 2D6 Substrate | Non-substrate | 0.8906 |
| CYP450 3A4 Substrate | Non-substrate | 0.5485 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8928 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9064 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9405 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8579 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9443 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8477 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9657 |
| Non-inhibitor | 0.9328 | |
| AMES Toxicity | Non AMES toxic | 0.8282 |
| Carcinogens | Carcinogens | 0.8067 |
| Fish Toxicity | Low FHMT | 0.8601 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9934 |
| Honey Bee Toxicity | High HBT | 0.8999 |
| Biodegradation | Not ready biodegradable | 0.8107 |
| Acute Oral Toxicity | IV | 0.6351 |
| Carcinogenicity (Three-class) | Warning | 0.5511 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5622 | LogS |
| Caco-2 Permeability | 1.3772 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4088 | LD50, mol/kg |
| Fish Toxicity | 2.5511 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.1511 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic oxides |
| Subclass | Organic peroxides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dialkyl peroxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Dialkyl peroxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups. |
From ClassyFire