N-LACTOYL ETHANOLAMINE PHOSPHATE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| CAS number: | 782498-03-7 |
| JECFA number: | 1775 |
| FEMA number: | 4257 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4-JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11309884 |
| IUPAC Name | (2E,6Z)-N-ethylnona-2,6-dienamide |
| InChI | InChI=1S/C11H19NO/c1-3-5-6-7-8-9-10-11(13)12-4-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,12,13)/b6-5-,10-9+ |
| InChI Key | ARSJQOAYGVNWEK-MLCWLASSSA-N |
| Canonical SMILES | CCC=CCCC=CC(=O)NCC |
| Molecular Formula | C11H19NO |
| Wikipedia | (2E,6Z)-N-ethyl-2,6-nonadienamide |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 181.279 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 183.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B y 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 A A A A A A A A H g A Q A A A A C A D B g A Q C A A L A A A C I A C F S E A C A A A A g A A A I C I A I A E g A A A A A A Q A A A A A A l g C I A Y 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 | 29.1 |
| Monoisotopic Mass | 181.147 |
| Exact Mass | 181.147 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| 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 | 2 |
| 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+ | 0.9974 |
| Human Intestinal Absorption | HIA+ | 0.9946 |
| Caco-2 Permeability | Caco2+ | 0.6191 |
| P-glycoprotein Substrate | Non-substrate | 0.7351 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7692 |
| Non-inhibitor | 0.6654 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8410 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4540 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8094 |
| CYP450 2D6 Substrate | Non-substrate | 0.7385 |
| CYP450 3A4 Substrate | Non-substrate | 0.6169 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6051 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8159 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9485 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9733 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6897 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9342 |
| Non-inhibitor | 0.8665 | |
| AMES Toxicity | Non AMES toxic | 0.8366 |
| Carcinogens | Non-carcinogens | 0.5818 |
| Fish Toxicity | Low FHMT | 0.6332 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9468 |
| Honey Bee Toxicity | Low HBT | 0.5266 |
| Biodegradation | Not ready biodegradable | 0.5618 |
| Acute Oral Toxicity | III | 0.8035 |
| Carcinogenicity (Three-class) | Non-required | 0.5165 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8126 | LogS |
| Caco-2 Permeability | 1.1123 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9777 | LD50, mol/kg |
| Fish Toxicity | 1.4425 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1352 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty amides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-acyl amines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | N-acyl-amine - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl amines. These are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. |
From ClassyFire