Adipic acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Chemical name | Adipic acid |
| CAS number | 124-04-9 |
| COE number | 26 |
| JECFA number | 623 |
| Flavouring type | substances |
| FL No. | 08.026 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | JECFA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 196 |
| IUPAC Name | hexanedioic acid |
| InChI | InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) |
| InChI Key | WNLRTRBMVRJNCN-UHFFFAOYSA-N |
| Canonical SMILES | C(CCC(=O)O)CC(=O)O |
| Molecular Formula | C6H10O4 |
| Wikipedia | adipic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 146.142 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Complexity | 114.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O 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 A 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 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 | 74.6 |
| Monoisotopic Mass | 146.058 |
| Exact Mass | 146.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8236 |
| Human Intestinal Absorption | HIA+ | 0.5319 |
| Caco-2 Permeability | Caco2- | 0.6527 |
| P-glycoprotein Substrate | Non-substrate | 0.6784 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9847 |
| Non-inhibitor | 0.9580 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9446 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8798 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8324 |
| CYP450 2D6 Substrate | Non-substrate | 0.9075 |
| CYP450 3A4 Substrate | Non-substrate | 0.7540 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8703 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9521 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9711 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9750 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9557 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9908 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9535 |
| Non-inhibitor | 0.9633 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8307 |
| Fish Toxicity | High FHMT | 0.7275 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9016 |
| Honey Bee Toxicity | High HBT | 0.6133 |
| Biodegradation | Ready biodegradable | 0.8681 |
| Acute Oral Toxicity | IV | 0.5938 |
| Carcinogenicity (Three-class) | Non-required | 0.7375 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7576 | LogS |
| Caco-2 Permeability | 0.4043 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4221 | LD50, mol/kg |
| Fish Toxicity | 2.5273 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7352 | 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 - Dicarboxylic 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