ISOPROPYL CITRATE MIXTURE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | CITRIC ACID MIXED ESTER OF 2-PROPANOL |
| CAS number: | 39413-05-3 |
| INS: | 384 |
| Functional Class: |
Food Additives SEQUESTRANT ANTIOXIDANT |
From apps.who.int
Evaluations
| Evaluation year: | 1973 |
| ADI: | 0-14 mg/kg bw |
| Meeting: | 17 |
| Specs Code: | R |
| Report: | NMRS 53/TRS 539-JECFA 17/19 |
| Tox Monograph: | FAS 5/NMRS 53A-JECFA 17/195 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/89 (METALS LIMITS) (2003). R; FAO JECFA Monographs 1 vol.2/227 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9816081 |
| IUPAC Name | 2-hydroxy-2-(2-oxo-2-propan-2-yloxyethyl)butanedioic acid |
| InChI | InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14) |
| InChI Key | SKHXHUZZFVMERR-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)OC(=O)CC(CC(=O)O)(C(=O)O)O |
| Molecular Formula | C9H14O7 |
| Wikipedia | 1-isopropyl citrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 234.204 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 7 |
| Complexity | 296.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 D F S g g A I C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B A B Y A A A A C Q A A F I A A B A A D L J g g K 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 | 121.0 |
| Monoisotopic Mass | 234.074 |
| Exact Mass | 234.074 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.8343 |
| Human Intestinal Absorption | HIA- | 0.7663 |
| Caco-2 Permeability | Caco2- | 0.7920 |
| P-glycoprotein Substrate | Substrate | 0.5554 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8714 |
| Non-inhibitor | 0.8410 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9638 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7897 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8577 |
| CYP450 2D6 Substrate | Non-substrate | 0.8914 |
| CYP450 3A4 Substrate | Non-substrate | 0.5316 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9324 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8638 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9402 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8997 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8454 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9718 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9971 |
| Non-inhibitor | 0.9185 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.7703 |
| Fish Toxicity | High FHMT | 0.5693 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8887 |
| Honey Bee Toxicity | High HBT | 0.6743 |
| Biodegradation | Not ready biodegradable | 0.6576 |
| Acute Oral Toxicity | III | 0.7393 |
| Carcinogenicity (Three-class) | Non-required | 0.7046 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.2496 | LogS |
| Caco-2 Permeability | -0.6756 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0152 | LD50, mol/kg |
| Fish Toxicity | 2.9274 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1468 | 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 - Fatty acid ester - Fatty acyl - Hydroxy acid - Alpha-hydroxy acid - Tertiary alcohol - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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