TRIOXANE
General Information
| Mainterm | TRIOXANE |
| CAS Reg.No.(or other ID) | 110-88-3 |
| Regnum |
177.2470 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8081 |
| IUPAC Name | 1,3,5-trioxane |
| InChI | InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2 |
| InChI Key | BGJSXRVXTHVRSN-UHFFFAOYSA-N |
| Canonical SMILES | C1OCOCO1 |
| Molecular Formula | C3H6O3 |
| Wikipedia | 1,3,5-trioxane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.078 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 21.5 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B A 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 k A A A A A A A A A A A A A A A A E g A A A A A A A A A A A A M A C A A A B 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 Q A A A A A A A g 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 | 27.7 |
| Monoisotopic Mass | 90.032 |
| Exact Mass | 90.032 |
| 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+ | 0.9517 |
| Human Intestinal Absorption | HIA+ | 0.9778 |
| Caco-2 Permeability | Caco2+ | 0.6524 |
| P-glycoprotein Substrate | Non-substrate | 0.7938 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9579 |
| Non-inhibitor | 0.9922 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8379 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5973 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9167 |
| CYP450 2D6 Substrate | Non-substrate | 0.8772 |
| CYP450 3A4 Substrate | Non-substrate | 0.8218 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8154 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9317 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6997 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9227 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9212 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8866 |
| Non-inhibitor | 0.9887 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7914 |
| Fish Toxicity | Low FHMT | 0.9368 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7741 |
| Honey Bee Toxicity | High HBT | 0.6850 |
| Biodegradation | Ready biodegradable | 0.6147 |
| Acute Oral Toxicity | III | 0.7506 |
| Carcinogenicity (Three-class) | Non-required | 0.5554 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4398 | LogS |
| Caco-2 Permeability | 1.4306 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8270 | LD50, mol/kg |
| Fish Toxicity | 3.6497 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.8023 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Trioxanes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trioxanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | 1,3,5-trioxane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trioxanes. These are compounds containing a six-member aliphatic saturated heterocycle made up of three oxygen atoms and three carbon atoms. |
From ClassyFire