ALUMINIUM AMMONIUM SULFATE
Relevant Data
Food Additives Approved by European Union:
General Information
| Synonyms: | AMMONIUM ALUM |
| CAS number: | 7784-25-0 |
| INS: | 523 |
| Functional Class: |
Food Additives ACIDITY_REGULATOR COLOUR_RETENTION_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1988 |
| Meeting: | 33 |
| Specs Code: | N (1985) |
| Comments: | Group PTWI for aluminium and its salts, expressed as Al; includes food additive uses of aluminium salts |
| Report: | TRS 776-JECFA 33/26 |
| Tox Monograph: | FAS 24-JECFA 33/113 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/67 (METALS LIMITS) (2004); FAO JECFA Monographs 1 vol.1/35 |
From apps.who.int
GSFA Provisions for ALUMINIUM AMMONIUM SULFATE
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 09.2.4.2 | Cooked mollusks, crustaceans, and echinoderms |
200 mg/kg | Note 6,Note 250 |
| 07.1.2 | Crackers, excluding sweet crackers |
100 mg/kg | Note 246,Note 6 |
| 06.4.1 | Fresh pastas and noodles and like products |
300 mg/kg | Note 247,Note 6 |
| 07.1.6 | Mixes for bread and ordinary bakery wares |
40 mg/kg | Note 246,Note 6,Note 249 |
| 07.1.3 | Other ordinary bakery products (e.g. bagels, pita, English muffins) |
100 mg/kg | Note 246,Note 6,Note 244 |
| 07.1.5 | Steamed breads and buns |
40 mg/kg | Note 248,Note 246,Note 6 |
| 04.2.2.3 | Vegetables (including mushrooms and fungi, roots and tubers, pulses and legumes, and aloe vera), and seaweeds in vinegar, oil, brine, or soybean sauce |
520 mg/kg | Note 6,Note XS66,Note 296,Note 245 |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 64763 |
| IUPAC Name | (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid |
| InChI | InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1 |
| InChI Key | IVBOUFAWPCPFTQ-SFYZADRCSA-N |
| Canonical SMILES | CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N |
| Molecular Formula | C14H25N3O4S |
| Wikipedia | alitame anhydrous |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 331.431 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Complexity | 465.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z O A B A A A A A A A A A A A A A A A B I A A A A A A A A A A A A A A A A A A A A A A A A H g Q Q C A A A D C j B w A Q C C A L A A g g I A A G Q G A A A A A A A A B A A A I G I A A A A Q B o A g C A U Q A A G F g C g A A A n A A A M 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 | 147.0 |
| Monoisotopic Mass | 331.157 |
| Exact Mass | 331.157 |
| XLogP3 | None |
| XLogP3-AA | -2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 2 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9497 |
| Human Intestinal Absorption | HIA- | 0.9277 |
| Caco-2 Permeability | Caco2- | 0.7577 |
| P-glycoprotein Substrate | Substrate | 0.5987 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8644 |
| Non-inhibitor | 0.9909 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9831 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5617 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7866 |
| CYP450 2D6 Substrate | Non-substrate | 0.8196 |
| CYP450 3A4 Substrate | Non-substrate | 0.5874 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8355 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8839 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9286 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8486 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8875 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9684 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9997 |
| Non-inhibitor | 0.9612 | |
| AMES Toxicity | Non AMES toxic | 0.8048 |
| Carcinogens | Non-carcinogens | 0.8255 |
| Fish Toxicity | Low FHMT | 0.6528 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8072 |
| Honey Bee Toxicity | Low HBT | 0.6967 |
| Biodegradation | Not ready biodegradable | 0.9030 |
| Acute Oral Toxicity | III | 0.5762 |
| Carcinogenicity (Three-class) | Non-required | 0.6560 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1105 | LogS |
| Caco-2 Permeability | -0.3208 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2611 | LD50, mol/kg |
| Fish Toxicity | 1.9368 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0341 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Peptides |
| Direct Parent | Dipeptides |
| Alternative Parents |
|
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Alpha-dipeptide - Aspartic acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Alanine or derivatives - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Heterocyclic fatty acid - N-acyl-amine - Fatty amide - Fatty acid - Fatty acyl - Thietane - Secondary carboxylic acid amide - Amino acid or derivatives - Amino acid - Carboxamide group - Dialkylthioether - Thioether - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
From ClassyFire