5-Hydroxy-2-phenyl-1,3-dioxane
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | 5-Hydroxy-2-phenyl-1,3-dioxane |
| CAS number | 1708-40-3 |
| COE number | 36 |
| JECFA number | 838 |
| Flavouring type | substances |
| FL No. | 06.002 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | At least 98% (sum of 5-hydroxy-2-phenyl-1,3-dioxane and 2-phenyl-4-hydroxymethyl-1,3-dioxalane) |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 74362 |
| IUPAC Name | 2-phenyl-1,3-dioxan-5-ol |
| InChI | InChI=1S/C10H12O3/c11-9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2 |
| InChI Key | BWKDAAFSXYPQOS-UHFFFAOYSA-N |
| Canonical SMILES | C1C(COC(O1)C2=CC=CC=C2)O |
| Molecular Formula | C10H12O3 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 180.203 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 146.0 |
| 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 A A A A A A 0 Q A A A A A A A A A A B A A A A G g A A C A A A D B S w m A M w C I A A B g 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 Z N i K A M R i i M A A l w A E P 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 | 38.7 |
| Monoisotopic Mass | 180.079 |
| Exact Mass | 180.079 |
| XLogP3 | None |
| XLogP3-AA | 0.7 |
| 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+ | 0.8455 |
| Human Intestinal Absorption | HIA+ | 0.9830 |
| Caco-2 Permeability | Caco2+ | 0.5676 |
| P-glycoprotein Substrate | Non-substrate | 0.6658 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7742 |
| Non-inhibitor | 0.9160 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8305 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8357 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8439 |
| CYP450 2D6 Substrate | Non-substrate | 0.8803 |
| CYP450 3A4 Substrate | Non-substrate | 0.7417 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9211 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9582 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9434 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7710 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9774 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8997 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9730 |
| Non-inhibitor | 0.9255 | |
| AMES Toxicity | Non AMES toxic | 0.8942 |
| Carcinogens | Non-carcinogens | 0.8921 |
| Fish Toxicity | Low FHMT | 0.5161 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9290 |
| Honey Bee Toxicity | High HBT | 0.5928 |
| Biodegradation | Not ready biodegradable | 0.8388 |
| Acute Oral Toxicity | III | 0.7000 |
| Carcinogenicity (Three-class) | Non-required | 0.5936 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1610 | LogS |
| Caco-2 Permeability | 0.7948 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7505 | LD50, mol/kg |
| Fish Toxicity | 2.3055 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3405 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxanes |
| Subclass | 1,3-dioxanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxanes |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenoid - Monocyclic benzene moiety - Meta-dioxane - Secondary alcohol - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire