PHENYLACETALDEHYDE GLYCERYL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PHENYLACETALDEHYDE GLYCERYL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 29895-73-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 21895 |
| IUPAC Name | (2-benzyl-1,3-dioxolan-4-yl)methanol |
| InChI | InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2 |
| InChI Key | ZPENOSKWEKGDCX-UHFFFAOYSA-N |
| Canonical SMILES | C1C(OC(O1)CC2=CC=CC=C2)CO |
| Molecular Formula | C11H14O3 |
| Wikipedia | 4-hydroxymethyl-2-benzyl-1,3-dioxolane |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.23 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Complexity | 166.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B w M 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 w C I A A B g C A A i B C A A A C A A A g A A A I i A A A A I g Z M C K A E R C i Y A A l w A E P i A e A w K A 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 = = |
| Topological Polar Surface Area | 38.7 |
| Monoisotopic Mass | 194.094 |
| Exact Mass | 194.094 |
| XLogP3 | None |
| XLogP3-AA | 1.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.9639 |
| Human Intestinal Absorption | HIA+ | 0.9890 |
| Caco-2 Permeability | Caco2- | 0.5453 |
| P-glycoprotein Substrate | Non-substrate | 0.7724 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8898 |
| Non-inhibitor | 0.9369 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7756 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7342 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8722 |
| CYP450 2D6 Substrate | Non-substrate | 0.8570 |
| CYP450 3A4 Substrate | Non-substrate | 0.8219 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7051 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8375 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5801 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9447 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8147 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9067 |
| Non-inhibitor | 0.9374 | |
| AMES Toxicity | AMES toxic | 0.5670 |
| Carcinogens | Non-carcinogens | 0.8617 |
| Fish Toxicity | High FHMT | 0.5262 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9334 |
| Honey Bee Toxicity | High HBT | 0.6572 |
| Biodegradation | Ready biodegradable | 0.5449 |
| Acute Oral Toxicity | III | 0.7946 |
| Carcinogenicity (Three-class) | Danger | 0.3974 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1380 | LogS |
| Caco-2 Permeability | 0.9448 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0221 | LD50, mol/kg |
| Fish Toxicity | 2.6173 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2422 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
From ClassyFire