VANILLIN PROPYLENE GLYCOL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VANILLIN PROPYLENE GLYCOL ACETAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 68527-74-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 109455 |
| IUPAC Name | 2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
| InChI | InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3 |
| InChI Key | RFGCVZIIIHRESZ-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C2=CC(=C(C=C2)O)OC |
| Molecular Formula | C11H14O4 |
| Wikipedia | vanillin propylene glycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 210.229 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 209.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 c C M 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 | 210.089 |
| Exact Mass | 210.089 |
| XLogP3 | None |
| XLogP3-AA | 1.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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+ | 0.7813 |
| Human Intestinal Absorption | HIA+ | 0.9805 |
| Caco-2 Permeability | Caco2+ | 0.7126 |
| P-glycoprotein Substrate | Non-substrate | 0.7031 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8293 |
| Non-inhibitor | 0.8339 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8878 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8471 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8033 |
| CYP450 2D6 Substrate | Non-substrate | 0.8562 |
| CYP450 3A4 Substrate | Non-substrate | 0.5547 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6499 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8563 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6381 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8232 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5175 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9840 |
| Non-inhibitor | 0.9569 | |
| AMES Toxicity | Non AMES toxic | 0.8226 |
| Carcinogens | Non-carcinogens | 0.9173 |
| Fish Toxicity | High FHMT | 0.6579 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9236 |
| Honey Bee Toxicity | High HBT | 0.6808 |
| Biodegradation | Ready biodegradable | 0.7281 |
| Acute Oral Toxicity | III | 0.6997 |
| Carcinogenicity (Three-class) | Non-required | 0.4406 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2688 | LogS |
| Caco-2 Permeability | 0.9173 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0543 | LD50, mol/kg |
| Fish Toxicity | 0.9655 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1506 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenols |
| Subclass | Methoxyphenols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Methoxyphenols |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Methoxyphenol - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Meta-dioxolane - Acetal - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
From ClassyFire