BENZALDEHYDE DIMETHYL ACETAL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BENZALDEHYDE DIMETHYL ACETAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1125-88-8 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62375 |
| IUPAC Name | dimethoxymethylbenzene |
| InChI | InChI=1S/C9H12O2/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7,9H,1-2H3 |
| InChI Key | HEVMDQBCAHEHDY-UHFFFAOYSA-N |
| Canonical SMILES | COC(C1=CC=CC=C1)OC |
| Molecular Formula | C9H12O2 |
| Wikipedia | benzaldehyde dimethyl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.193 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 93.7 |
| 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 A 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 A A A A D A C w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A C I g Y J i K A M R i g M A A k w A E I q A e A w C 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 | 18.5 |
| Monoisotopic Mass | 152.084 |
| Exact Mass | 152.084 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9688 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.8827 |
| P-glycoprotein Substrate | Non-substrate | 0.8104 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9684 |
| Non-inhibitor | 0.9798 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8851 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6800 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8273 |
| CYP450 2D6 Substrate | Non-substrate | 0.9305 |
| CYP450 3A4 Substrate | Non-substrate | 0.7285 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7293 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9687 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9575 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9490 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9833 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8724 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9477 |
| Non-inhibitor | 0.9770 | |
| AMES Toxicity | Non AMES toxic | 0.9529 |
| Carcinogens | Non-carcinogens | 0.5642 |
| Fish Toxicity | High FHMT | 0.5286 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7961 |
| Honey Bee Toxicity | High HBT | 0.8195 |
| Biodegradation | Ready biodegradable | 0.7204 |
| Acute Oral Toxicity | III | 0.8568 |
| Carcinogenicity (Three-class) | Non-required | 0.6058 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2581 | LogS |
| Caco-2 Permeability | 1.7255 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8165 | LD50, mol/kg |
| Fish Toxicity | 2.3977 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1134 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylethers |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Benzylether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
From ClassyFire