PROPYLENEGLYCOL MONOHEXANOATE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | PROPYLENEGLYCOL MONOHEXANOATE |
| FEMA Number | 4469 |
| CAS Reg.No.(or other ID) | 170678-49-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11073907 |
| IUPAC Name | 1-hydroxypropan-2-yl hexanoate |
| InChI | InChI=1S/C9H18O3/c1-3-4-5-6-9(11)12-8(2)7-10/h8,10H,3-7H2,1-2H3 |
| InChI Key | PWNFTZZOSNXDLA-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=O)OC(C)CO |
| Molecular Formula | C9H18O3 |
| Wikipedia | propylene glycol 2-hexanoate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.24 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 7 |
| Complexity | 123.0 |
| 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 A 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 I A A C Q C A A A A A A A A A A A A A E A A A A B E B I A A A A C Q A A E A A A D A A G I S 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 | 46.5 |
| Monoisotopic Mass | 174.126 |
| Exact Mass | 174.126 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9541 |
| Human Intestinal Absorption | HIA+ | 0.9894 |
| Caco-2 Permeability | Caco2+ | 0.7153 |
| P-glycoprotein Substrate | Non-substrate | 0.6469 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8225 |
| Non-inhibitor | 0.6725 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8754 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7717 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8612 |
| CYP450 2D6 Substrate | Non-substrate | 0.8757 |
| CYP450 3A4 Substrate | Non-substrate | 0.6354 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7067 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8968 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9183 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9113 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8891 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9002 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9697 |
| Non-inhibitor | 0.7032 | |
| AMES Toxicity | Non AMES toxic | 0.9510 |
| Carcinogens | Non-carcinogens | 0.5445 |
| Fish Toxicity | High FHMT | 0.5438 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8947 |
| Honey Bee Toxicity | High HBT | 0.7076 |
| Biodegradation | Ready biodegradable | 0.9693 |
| Acute Oral Toxicity | III | 0.7609 |
| Carcinogenicity (Three-class) | Non-required | 0.7209 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9730 | LogS |
| Caco-2 Permeability | 0.8721 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6663 | LD50, mol/kg |
| Fish Toxicity | 2.2164 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.0025 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid esters |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
From ClassyFire