Prop-1-ene-1,2,3-tricarboxylic acid
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Prop-1-ene-1,2,3-tricarboxylic acid |
| CAS number | 499-12-7 |
| COE number | 33 |
| JECFA number | 627 |
| Flavouring type | substances |
| FL No. | 08.033 |
| 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 | 309 |
| IUPAC Name | prop-1-ene-1,2,3-tricarboxylic acid |
| InChI | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12) |
| InChI Key | GTZCVFVGUGFEME-UHFFFAOYSA-N |
| Canonical SMILES | C(C(=CC(=O)O)C(=O)O)C(=O)O |
| Molecular Formula | C6H6O6 |
| Wikipedia | aconitic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.108 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 251.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y 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 D A C A g A A A C A A A A g C I A i D S C A A A A A A g A A A A C A E A A E g A B B A A A Q A A U A A E Q A A I E Y J D 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 | 112.0 |
| Monoisotopic Mass | 174.016 |
| Exact Mass | 174.016 |
| XLogP3 | None |
| XLogP3-AA | -1.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| 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+ | 0.7342 |
| Human Intestinal Absorption | HIA+ | 0.7216 |
| Caco-2 Permeability | Caco2- | 0.6643 |
| P-glycoprotein Substrate | Non-substrate | 0.6535 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9703 |
| Non-inhibitor | 0.9853 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9465 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7588 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8607 |
| CYP450 2D6 Substrate | Non-substrate | 0.9095 |
| CYP450 3A4 Substrate | Non-substrate | 0.7059 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9507 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9433 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9662 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9523 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9733 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9660 |
| Non-inhibitor | 0.9774 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7503 |
| Fish Toxicity | High FHMT | 0.7725 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9295 |
| Honey Bee Toxicity | High HBT | 0.7525 |
| Biodegradation | Ready biodegradable | 0.9029 |
| Acute Oral Toxicity | III | 0.7914 |
| Carcinogenicity (Three-class) | Non-required | 0.6807 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.5933 | LogS |
| Caco-2 Permeability | 0.3111 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3116 | LD50, mol/kg |
| Fish Toxicity | 1.3267 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4657 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tricarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tricarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tricarboxylic acid or derivatives - Carboxylic acid - 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. |
From ClassyFire