(+/-)-TRANS- AND CIS-2-HEXENAL GLYCERYL ACETAL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | (+/-)-TRANS- AND CIS-2-HEXENAL GLYCERYL ACETAL |
| FEMA Number | 4273 |
| CAS Reg.No.(or other ID) | 214220-85-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 69669515 |
| IUPAC Name | [2-[(E)-pent-1-enyl]-1,3-dioxolan-4-yl]methanol |
| InChI | InChI=1S/C9H16O3/c1-2-3-4-5-9-11-7-8(6-10)12-9/h4-5,8-10H,2-3,6-7H2,1H3/b5-4+ |
| InChI Key | WADGXTWXAPMZBH-SNAWJCMRSA-N |
| Canonical SMILES | CCCC=CC1OCC(O1)CO |
| Molecular Formula | C9H16O3 |
| Wikipedia | (E)-pentenyl-1,3-dioxolane-4-methanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 172.224 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 145.0 |
| 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 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 w g A M C C A A A B g C A A C B C A A A A A A A g A A A I C A A A A A g R F A A A I Q A i U A A B g A A P I A I 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 | 172.11 |
| Exact Mass | 172.11 |
| XLogP3 | None |
| XLogP3-AA | 1.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9668 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.5177 |
| P-glycoprotein Substrate | Non-substrate | 0.6999 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7762 |
| Non-inhibitor | 0.9334 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8568 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5190 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8419 |
| CYP450 2D6 Substrate | Non-substrate | 0.8452 |
| CYP450 3A4 Substrate | Non-substrate | 0.7331 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6964 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8667 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9213 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7826 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9518 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8294 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9208 |
| Non-inhibitor | 0.9543 | |
| AMES Toxicity | Non AMES toxic | 0.5521 |
| Carcinogens | Non-carcinogens | 0.8314 |
| Fish Toxicity | Low FHMT | 0.9072 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8625 |
| Honey Bee Toxicity | High HBT | 0.7059 |
| Biodegradation | Ready biodegradable | 0.8646 |
| Acute Oral Toxicity | III | 0.7009 |
| Carcinogenicity (Three-class) | Non-required | 0.4028 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9388 | LogS |
| Caco-2 Permeability | 1.0348 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7933 | LD50, mol/kg |
| Fish Toxicity | 2.9696 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1515 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Dioxolanes |
| Subclass | 1,3-dioxolanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3-dioxolanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Meta-dioxolane - Oxacycle - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. |
From ClassyFire