ETHYL VANILLIN PROPYLENE GLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | ETHYL VANILLIN PROPYLENE GLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 68527-76-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 109457 |
| IUPAC Name | 2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
| InChI | InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3 |
| InChI Key | IFUIILQWHYHIEK-UHFFFAOYSA-N |
| Canonical SMILES | CCOC1=C(C=CC(=C1)C2OCC(O2)C)O |
| Molecular Formula | C12H16O4 |
| Wikipedia | ethyl vanillin propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 224.256 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Complexity | 221.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w O A A A A A A A A A A A A A A A A A A A A S A A A A A w A A A A A A A A A A A B A A A A G g A A C A A A D B S w m A M y D o A A B g C A A i B C A A A C C A A g I A A I i A A G i I g d J i K G M R q i e C O k w B E P u A f A 4 D w O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 47.9 |
| Monoisotopic Mass | 224.105 |
| Exact Mass | 224.105 |
| XLogP3 | None |
| XLogP3-AA | 1.7 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.8640 |
| Human Intestinal Absorption | HIA+ | 0.9783 |
| Caco-2 Permeability | Caco2+ | 0.5595 |
| P-glycoprotein Substrate | Non-substrate | 0.5793 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7888 |
| Non-inhibitor | 0.7992 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8782 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8566 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7919 |
| CYP450 2D6 Substrate | Non-substrate | 0.8459 |
| CYP450 3A4 Substrate | Non-substrate | 0.5596 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6470 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7039 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8885 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6415 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7495 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.8155 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9709 |
| Non-inhibitor | 0.9135 | |
| AMES Toxicity | Non AMES toxic | 0.8870 |
| Carcinogens | Non-carcinogens | 0.8569 |
| Fish Toxicity | High FHMT | 0.8760 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9525 |
| Honey Bee Toxicity | High HBT | 0.6630 |
| Biodegradation | Not ready biodegradable | 0.7001 |
| Acute Oral Toxicity | III | 0.7278 |
| Carcinogenicity (Three-class) | Non-required | 0.4337 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4735 | LogS |
| Caco-2 Permeability | 0.7378 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2576 | LD50, mol/kg |
| Fish Toxicity | 1.2458 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3561 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol ethers |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Monocyclic benzene moiety - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
From ClassyFire