FURFURAL PROPYLENEGLYCOL ACETAL
Relevant Data
Food Additives Approved in the United States
General Information
| CAS number: | 4359-54-0 |
| JECFA number: | 2100 |
| FEMA number: | 4537 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2012 |
| Specs Code: | N |
| Comments: | New in vitro and in vivo studies raise concerns regarding the potential genotoxicity of furfuryl alcohol and derivatives that can be metabolized to furfuryl alcohol (e.g. furfuryl esters). The Committee concluded that this group of flavouring agents could not be evaluated according to the Procedure because of the unresolved concerns regarding genotoxicity. In addition, the group ADI previously established by the Committee will need to be reconsidered at a future meeting. |
| Report: | TRS 974-JECFA 76 |
| Tox Monograph: | FAS 67 JECFA 76 |
| Specification: | Compendium of FAO food additive specifications |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 96461 |
| IUPAC Name | 2-(furan-2-yl)-4-methyl-1,3-dioxolane |
| InChI | InChI=1S/C8H10O3/c1-6-5-10-8(11-6)7-3-2-4-9-7/h2-4,6,8H,5H2,1H3 |
| InChI Key | YYYNPYRBPLTQJC-UHFFFAOYSA-N |
| Canonical SMILES | CC1COC(O1)C2=CC=CO2 |
| Molecular Formula | C8H10O3 |
| Wikipedia | furfural propyleneglycol acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.165 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 137.0 |
| 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 J A A A A A A A A A A A A A A A A B g A A A G g A A A A A A C B S w k A M y D I A A B E C I A K h S g A I C C A A k I A A I i A F G C M g d J j K E N R 6 i G S C k w B E O q Y a I J A 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 A A A A A A = = |
| Topological Polar Surface Area | 31.6 |
| Monoisotopic Mass | 154.063 |
| Exact Mass | 154.063 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9706 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5710 |
| P-glycoprotein Substrate | Non-substrate | 0.7982 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8774 |
| Non-inhibitor | 0.9469 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9012 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7601 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8316 |
| CYP450 2D6 Substrate | Non-substrate | 0.8831 |
| CYP450 3A4 Substrate | Non-substrate | 0.7012 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5146 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8369 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9320 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8051 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9824 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6855 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9860 |
| Non-inhibitor | 0.9641 | |
| AMES Toxicity | Non AMES toxic | 0.7413 |
| Carcinogens | Non-carcinogens | 0.7516 |
| Fish Toxicity | Low FHMT | 0.6890 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7569 |
| Honey Bee Toxicity | High HBT | 0.6234 |
| Biodegradation | Ready biodegradable | 0.8732 |
| Acute Oral Toxicity | III | 0.6856 |
| Carcinogenicity (Three-class) | Warning | 0.4102 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3802 | LogS |
| Caco-2 Permeability | 1.0904 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7602 | LD50, mol/kg |
| Fish Toxicity | 2.2308 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1869 | pIGC50, ug/L |
From admetSAR