ACETOIN PROPYLENEGLYCOL KETAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 94089-23-3 |
| JECFA number: | 2033 |
| FEMA number: | 4532 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2010 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Specs Code: | N |
| Report: | TRS 960-JECFA 73/35 |
| Tox Monograph: | FAS 64-JECFA 73/69 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11971259 |
| IUPAC Name | 1-(2,4-dimethyl-1,3-dioxolan-2-yl)ethanol |
| InChI | InChI=1S/C7H14O3/c1-5-4-9-7(3,10-5)6(2)8/h5-6,8H,4H2,1-3H3 |
| InChI Key | ZLBNMXMVFWMHAV-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)(C)C(C)O |
| Molecular Formula | C7H14O3 |
| Wikipedia | acetoin propyleneglycol ketal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.186 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 126.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A B g 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 R E A A A A A A i Q A A A A A A H 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 A A A A A A A A = = |
| Topological Polar Surface Area | 38.7 |
| Monoisotopic Mass | 146.094 |
| Exact Mass | 146.094 |
| XLogP3 | None |
| XLogP3-AA | 0.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9754 |
| Human Intestinal Absorption | HIA+ | 0.9158 |
| Caco-2 Permeability | Caco2+ | 0.5427 |
| P-glycoprotein Substrate | Non-substrate | 0.7121 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8907 |
| Non-inhibitor | 0.9454 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8870 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6574 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8146 |
| CYP450 2D6 Substrate | Non-substrate | 0.8568 |
| CYP450 3A4 Substrate | Non-substrate | 0.5412 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8190 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8600 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9475 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9108 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9139 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9126 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9963 |
| Non-inhibitor | 0.9345 | |
| AMES Toxicity | Non AMES toxic | 0.7292 |
| Carcinogens | Non-carcinogens | 0.7538 |
| Fish Toxicity | Low FHMT | 0.9642 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5711 |
| Honey Bee Toxicity | High HBT | 0.7270 |
| Biodegradation | Ready biodegradable | 0.5052 |
| Acute Oral Toxicity | III | 0.7029 |
| Carcinogenicity (Three-class) | Non-required | 0.5286 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3117 | LogS |
| Caco-2 Permeability | 1.0252 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8455 | LD50, mol/kg |
| Fish Toxicity | 3.0689 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0167 | pIGC50, ug/L |
From admetSAR