NONANOIC ACID
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Chemical Names: | NONANOIC ACID |
| CAS number: | 112-05-0 |
| COE number: | 29 |
| JECFA number: | 102 |
| FEMA number: | 2784 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1997 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 49 |
| Specs Code: | N |
| Report: | TRS 884-JECFA 49/29 |
| Tox Monograph: | FAS 40-JECFA 49/147 |
| Specification: | COMPENDIUM ADDENDUM 5/FNP 52 Add.5/214 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8158 |
| IUPAC Name | nonanoic acid |
| InChI | InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) |
| InChI Key | FBUKVWPVBMHYJY-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCCCC(=O)O |
| Molecular Formula | C9H18O2 |
| Wikipedia | pelargonic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.241 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 99.7 |
| 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 A C A g A A C C A A A A 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 A A B I A A A A A Q A A E A A A A A A G I y K 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 = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 158.131 |
| Exact Mass | 158.131 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9488 |
| Human Intestinal Absorption | HIA+ | 0.9888 |
| Caco-2 Permeability | Caco2+ | 0.8326 |
| P-glycoprotein Substrate | Non-substrate | 0.6321 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9598 |
| Non-inhibitor | 0.9277 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9266 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5152 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7886 |
| CYP450 2D6 Substrate | Non-substrate | 0.8956 |
| CYP450 3A4 Substrate | Non-substrate | 0.6982 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.8326 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8808 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9554 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9578 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9484 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9647 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9322 |
| Non-inhibitor | 0.8868 | |
| AMES Toxicity | Non AMES toxic | 0.9865 |
| Carcinogens | Non-carcinogens | 0.6452 |
| Fish Toxicity | High FHMT | 0.9144 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9990 |
| Honey Bee Toxicity | High HBT | 0.6691 |
| Biodegradation | Ready biodegradable | 0.8795 |
| Acute Oral Toxicity | IV | 0.6378 |
| Carcinogenicity (Three-class) | Non-required | 0.7057 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.5022 | LogS |
| Caco-2 Permeability | 1.3950 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3275 | LD50, mol/kg |
| Fish Toxicity | 1.8920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3852 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acids and conjugates |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Medium-chain fatty acids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. |
From ClassyFire