PARALDEHYDE
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PARALDEHYDE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 123-63-7 |
| Regnum |
177.2410 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31264 |
| IUPAC Name | 2,4,6-trimethyl-1,3,5-trioxane |
| InChI | InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 |
| InChI Key | SQYNKIJPMDEDEG-UHFFFAOYSA-N |
| Canonical SMILES | CC1OC(OC(O1)C)C |
| Molecular Formula | C6H12O3 |
| Wikipedia | paraldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.159 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 63.3 |
| 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 k A A A A A A A A A A A A A A A A G g A A A A A A A A C w g A M C 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 i A A A A A A A E 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 | 132.079 |
| Exact Mass | 132.079 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9612 |
| Human Intestinal Absorption | HIA+ | 0.9762 |
| Caco-2 Permeability | Caco2+ | 0.7350 |
| P-glycoprotein Substrate | Non-substrate | 0.8049 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9347 |
| Non-inhibitor | 0.9912 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9387 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6124 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8510 |
| CYP450 2D6 Substrate | Non-substrate | 0.8900 |
| CYP450 3A4 Substrate | Non-substrate | 0.7693 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8465 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9617 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9389 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9392 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9312 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9608 |
| Non-inhibitor | 0.9897 | |
| AMES Toxicity | Non AMES toxic | 0.8227 |
| Carcinogens | Non-carcinogens | 0.6993 |
| Fish Toxicity | Low FHMT | 0.9060 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7356 |
| Honey Bee Toxicity | High HBT | 0.7853 |
| Biodegradation | Not ready biodegradable | 0.7808 |
| Acute Oral Toxicity | III | 0.7885 |
| Carcinogenicity (Three-class) | Non-required | 0.6163 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5101 | LogS |
| Caco-2 Permeability | 1.4000 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9676 | LD50, mol/kg |
| Fish Toxicity | 2.5914 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7052 | 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