DODECANEDIOIC ACID
General Information
| Mainterm | DODECANEDIOIC ACID |
| CAS Reg.No.(or other ID) | 693-23-2 |
| Regnum |
175.300 176.170 177.1200 177.1500 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 12736 |
| IUPAC Name | dodecanedioic acid |
| InChI | InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) |
| InChI Key | TVIDDXQYHWJXFK-UHFFFAOYSA-N |
| Canonical SMILES | C(CCCCCC(=O)O)CCCCC(=O)O |
| Molecular Formula | C12H22O4 |
| Wikipedia | dodecanedioic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.304 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Complexity | 179.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 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 | 74.6 |
| Monoisotopic Mass | 230.152 |
| Exact Mass | 230.152 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| 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+ | 0.7397 |
| Human Intestinal Absorption | HIA+ | 0.5731 |
| Caco-2 Permeability | Caco2- | 0.6412 |
| P-glycoprotein Substrate | Non-substrate | 0.6969 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9845 |
| Non-inhibitor | 0.9229 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9359 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8984 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8447 |
| CYP450 2D6 Substrate | Non-substrate | 0.9050 |
| CYP450 3A4 Substrate | Non-substrate | 0.7534 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9390 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9729 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9762 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9600 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9927 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9348 |
| Non-inhibitor | 0.9602 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8382 |
| Fish Toxicity | High FHMT | 0.8783 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6559 |
| Honey Bee Toxicity | High HBT | 0.6229 |
| Biodegradation | Ready biodegradable | 0.8506 |
| Acute Oral Toxicity | IV | 0.6448 |
| Carcinogenicity (Three-class) | Non-required | 0.7514 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8273 | LogS |
| Caco-2 Permeability | 0.3625 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3577 | LD50, mol/kg |
| Fish Toxicity | 2.3886 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3850 | 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