TERT-BUTYL HYDROPEROXIDE
General Information
| Mainterm | TERT-BUTYL HYDROPEROXIDE |
| CAS Reg.No.(or other ID) | 75-91-2 |
| Regnum |
175.105 176.170 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6410 |
| IUPAC Name | 2-hydroperoxy-2-methylpropane |
| InChI | InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 |
| InChI Key | CIHOLLKRGTVIJN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)(C)OO |
| Molecular Formula | C4H10O2 |
| Wikipedia | tert-Butyl hydroperoxide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.122 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 35.3 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 D 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 | 29.5 |
| Monoisotopic Mass | 90.068 |
| Exact Mass | 90.068 |
| XLogP3 | None |
| XLogP3-AA | 0.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9796 |
| Human Intestinal Absorption | HIA+ | 0.9671 |
| Caco-2 Permeability | Caco2+ | 0.5651 |
| P-glycoprotein Substrate | Non-substrate | 0.8070 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8507 |
| Non-inhibitor | 0.9586 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9437 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7017 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8319 |
| CYP450 2D6 Substrate | Non-substrate | 0.8791 |
| CYP450 3A4 Substrate | Non-substrate | 0.5677 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9040 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8896 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9158 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8364 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8800 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9015 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9638 |
| Non-inhibitor | 0.9146 | |
| AMES Toxicity | AMES toxic | 0.8732 |
| Carcinogens | Carcinogens | 0.8106 |
| Fish Toxicity | Low FHMT | 0.8962 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9867 |
| Honey Bee Toxicity | High HBT | 0.8644 |
| Biodegradation | Not ready biodegradable | 0.9167 |
| Acute Oral Toxicity | II | 0.7392 |
| Carcinogenicity (Three-class) | Non-required | 0.5095 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3173 | LogS |
| Caco-2 Permeability | 1.0662 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9630 | LD50, mol/kg |
| Fish Toxicity | 2.8111 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.8179 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organic hydroperoxides |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic hydroperoxides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydroperoxide - Alkyl hydroperoxide - Peroxol - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. |
From ClassyFire