IRON AMMONIUM CITRATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | IRON AMMONIUM CITRATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1185-57-5 |
| Regnum |
182.20 172.430 184.1296 573.560 582.80 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 44134719 |
| IUPAC Name | azane;2-hydroxypropane-1,2,3-tricarboxylic acid;iron |
| InChI | InChI=1S/C6H8O7.Fe.H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H3 |
| InChI Key | PLKYGPRDCKGEJH-UHFFFAOYSA-N |
| Canonical SMILES | C(C(=O)O)C(CC(=O)O)(C(=O)O)O.N.[Fe] |
| Molecular Formula | C6H11FeNO7 |
| Wikipedia | ammonium ferric citrate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 264.999 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 0 |
| Complexity | 233.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B i O A A A A A A g A A A A A A A A A A A A A A A A A A A A A A A A B I k S A A A A A A A A G g A Q C A A A D E S A g A A A C A A A A 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 A Q A A F I A A B A A D L J g A 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 | 133.0 |
| Monoisotopic Mass | 264.988 |
| Exact Mass | 264.988 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| 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 | 3 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8314 |
| Human Intestinal Absorption | HIA- | 0.7585 |
| Caco-2 Permeability | Caco2- | 0.8306 |
| P-glycoprotein Substrate | Non-substrate | 0.6446 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9634 |
| Non-inhibitor | 0.9603 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9628 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6327 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8671 |
| CYP450 2D6 Substrate | Non-substrate | 0.8761 |
| CYP450 3A4 Substrate | Non-substrate | 0.6909 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9040 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9177 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9149 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8180 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9805 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9927 |
| Non-inhibitor | 0.9585 | |
| AMES Toxicity | Non AMES toxic | 0.9044 |
| Carcinogens | Non-carcinogens | 0.8389 |
| Fish Toxicity | Low FHMT | 0.5334 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9128 |
| Honey Bee Toxicity | High HBT | 0.5484 |
| Biodegradation | Ready biodegradable | 0.8694 |
| Acute Oral Toxicity | III | 0.7582 |
| Carcinogenicity (Three-class) | Non-required | 0.7044 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0645 | LogS |
| Caco-2 Permeability | -0.7077 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8530 | LD50, mol/kg |
| Fish Toxicity | 2.5389 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6140 | pIGC50, ug/L |
From admetSAR