HEPTANAL GLYCERYL ACETAL (MIXED 1,2 AND 1,3 ACETALS)
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | HEPTANAL GLYCERYL ACETAL (MIXED 1,2 AND 1,3 ACETALS) |
| FEMA Number | 2542 |
| CAS Reg.No.(or other ID) | 1708-35-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 15571 |
| IUPAC Name | (2-hexyl-1,3-dioxolan-4-yl)methanol |
| InChI | InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-8-9(7-11)13-10/h9-11H,2-8H2,1H3 |
| InChI Key | TYRXGKKCQUIWGI-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC1OCC(O1)CO |
| Molecular Formula | C10H20O3 |
| Wikipedia | heptanal 1,2-glyceryl acetal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 188.267 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Complexity | 127.0 |
| 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 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 I A A A A i Q A A F A A A H A A G A w C 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 | 188.141 |
| Exact Mass | 188.141 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9509 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.5329 |
| P-glycoprotein Substrate | Non-substrate | 0.6283 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8312 |
| Non-inhibitor | 0.8903 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8059 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5244 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8705 |
| CYP450 2D6 Substrate | Non-substrate | 0.8065 |
| CYP450 3A4 Substrate | Non-substrate | 0.7190 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7599 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8130 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9129 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7552 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9022 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9041 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9095 |
| Non-inhibitor | 0.8585 | |
| AMES Toxicity | Non AMES toxic | 0.7641 |
| Carcinogens | Non-carcinogens | 0.8423 |
| Fish Toxicity | Low FHMT | 0.7297 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9740 |
| Honey Bee Toxicity | High HBT | 0.6453 |
| Biodegradation | Ready biodegradable | 0.7705 |
| Acute Oral Toxicity | III | 0.7118 |
| Carcinogenicity (Three-class) | Non-required | 0.5161 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9827 | LogS |
| Caco-2 Permeability | 0.8772 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4687 | LD50, mol/kg |
| Fish Toxicity | 2.9691 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6317 | 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