Dicetyl peroxydicarbonate
General Information
| Mainterm | Dicetyl peroxydicarbonate |
| CAS Reg.No.(or other ID) | 26322-14-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62810 |
| IUPAC Name | hexadecoxycarbonyloxy hexadecyl carbonate |
| InChI | InChI=1S/C34H66O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-33(35)39-40-34(36)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3 |
| InChI Key | QWVBGCWRHHXMRM-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC |
| Molecular Formula | C34H66O6 |
| Wikipedia | dicetyl peroxydicarbonate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 570.896 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 35 |
| Complexity | 479.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 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 A A A A A A A A A A A A A G g A A B A A A C A C g g A I C C A A A B A A I A A A A C A A A A A A A A A A A A A A A A A A Q A A I A A A A A A A A E A A A E A A G A w K 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 | 71.1 |
| Monoisotopic Mass | 570.486 |
| Exact Mass | 570.486 |
| XLogP3 | None |
| XLogP3-AA | 16.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| 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+ | 0.9665 |
| Human Intestinal Absorption | HIA+ | 0.9854 |
| Caco-2 Permeability | Caco2+ | 0.5361 |
| P-glycoprotein Substrate | Non-substrate | 0.6163 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6862 |
| Non-inhibitor | 0.9401 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9020 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7481 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9115 |
| CYP450 2D6 Substrate | Non-substrate | 0.8615 |
| CYP450 3A4 Substrate | Non-substrate | 0.6095 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8110 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8750 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9097 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8205 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9177 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8953 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8816 |
| Non-inhibitor | 0.8397 | |
| AMES Toxicity | Non AMES toxic | 0.8510 |
| Carcinogens | Non-carcinogens | 0.5188 |
| Fish Toxicity | High FHMT | 0.9754 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9926 |
| Honey Bee Toxicity | High HBT | 0.6930 |
| Biodegradation | Ready biodegradable | 0.8588 |
| Acute Oral Toxicity | III | 0.6865 |
| Carcinogenicity (Three-class) | Non-required | 0.6250 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1490 | LogS |
| Caco-2 Permeability | 0.4848 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2349 | LD50, mol/kg |
| Fish Toxicity | 0.5902 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7062 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Organic carbonic acids and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic carbonic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof. |
From ClassyFire