(Diethoxymethyl)benzene
General Information
| Chemical name | (Diethoxymethyl)benzene |
| CAS number | 774-48-1 |
| COE number | 517 |
| Flavouring type | substances |
| FL No. | 06.017 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69884 |
| IUPAC Name | diethoxymethylbenzene |
| InChI | InChI=1S/C11H16O2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3 |
| InChI Key | MAQMEXSLUSZDQM-UHFFFAOYSA-N |
| Canonical SMILES | CCOC(C1=CC=CC=C1)OCC |
| Molecular Formula | C11H16O2 |
| Wikipedia | (diethoxymethyl)benzene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.247 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 113.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 i M A A k w A E M 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 | 180.115 |
| Exact Mass | 180.115 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9465 |
| Human Intestinal Absorption | HIA+ | 0.9954 |
| Caco-2 Permeability | Caco2+ | 0.8261 |
| P-glycoprotein Substrate | Non-substrate | 0.7558 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9334 |
| Non-inhibitor | 0.9200 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8261 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7021 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8654 |
| CYP450 2D6 Substrate | Non-substrate | 0.8987 |
| CYP450 3A4 Substrate | Non-substrate | 0.7607 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8930 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9250 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8588 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9640 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6215 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8941 |
| Non-inhibitor | 0.9506 | |
| AMES Toxicity | Non AMES toxic | 0.9602 |
| Carcinogens | Carcinogens | 0.5946 |
| Fish Toxicity | High FHMT | 0.8230 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9895 |
| Honey Bee Toxicity | High HBT | 0.7841 |
| Biodegradation | Ready biodegradable | 0.5951 |
| Acute Oral Toxicity | III | 0.8557 |
| Carcinogenicity (Three-class) | Non-required | 0.6585 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.7036 | LogS |
| Caco-2 Permeability | 1.5297 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6861 | LD50, mol/kg |
| Fish Toxicity | 2.1513 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5291 | 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