Dihydrogalangal acetate
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Dihydrogalangal acetate |
| CAS number | 129319-15-9 |
| Flavouring type | substances |
| FL No. | 09.946 |
| 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 | 14638401 |
| IUPAC Name | [4-(1-acetyloxypropyl)phenyl] acetate |
| InChI | InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3 |
| InChI Key | UAWHZODFGAHJCC-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C1=CC=C(C=C1)OC(=O)C)OC(=O)C |
| Molecular Formula | C13H16O4 |
| Wikipedia | dihydrogalangal acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 236.267 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Complexity | 267.0 |
| 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 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 B S g m A I y D o A A B A C I A i D S C A A C C A A g I A A I i A A G C I g M J i K E M R q C O i C k w B E I q A e A 4 K w O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 52.6 |
| Monoisotopic Mass | 236.105 |
| Exact Mass | 236.105 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9246 |
| Human Intestinal Absorption | HIA+ | 0.9817 |
| Caco-2 Permeability | Caco2+ | 0.6818 |
| P-glycoprotein Substrate | Non-substrate | 0.6748 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6653 |
| Non-inhibitor | 0.9157 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9224 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8725 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8364 |
| CYP450 2D6 Substrate | Non-substrate | 0.8727 |
| CYP450 3A4 Substrate | Non-substrate | 0.5386 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7015 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8138 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9269 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7561 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8467 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7593 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9171 |
| Non-inhibitor | 0.9244 | |
| AMES Toxicity | Non AMES toxic | 0.8637 |
| Carcinogens | Non-carcinogens | 0.6695 |
| Fish Toxicity | High FHMT | 0.8868 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9480 |
| Honey Bee Toxicity | High HBT | 0.8293 |
| Biodegradation | Ready biodegradable | 0.7235 |
| Acute Oral Toxicity | III | 0.7126 |
| Carcinogenicity (Three-class) | Non-required | 0.6069 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6151 | LogS |
| Caco-2 Permeability | 0.5732 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8712 | LD50, mol/kg |
| Fish Toxicity | 0.3497 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3705 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol esters |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenol esters |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenol ester - Benzyloxycarbonyl - Phenylpropane - Phenoxy compound - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
From ClassyFire