ContaminantDB: Dihydroxyaluminium

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (7)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:52 UTC

Update Date

2016-11-09 01:08:29 UTC

Accession Number

CHEM001274

Identification

Common Name

Dihydroxyaluminium

Class

Small Molecule

Description

Aluminium monostearate is an organic compound which is a salt of stearic acid and aluminium. It has the molecular formula Al(OH)2C18H35O2. It is also referred to as dihydroxyaluminium or dihydroxy(stearato)aluminium. It is used to form gels in the packaging of pharmaceuticals, and in the preparation of colors for cosmetics. It is usually safe in commercial products, but aluminium may accumulate in the body.

Contaminant Sources

HMDB Contaminants - Urine
T3DB toxins

Contaminant Type

Aluminum Compound
Amine
Drug
Metabolite
Organic Compound
Organometallic
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alumanyl 2-aminoacetate dihydrate	HMDB
Dihydroxyaluminum aminoacetate	HMDB, MeSH
Dihydroxy aluminum glycinate	MeSH
DHAAA	MeSH
Aluminum glycinate, basic	MeSH
Proacid	MeSH
Λ¹-alumanylium 2-aminoacetic acid dihydric acid	Generator

Chemical Formula

C₂H₈AlNO₄

Average Molecular Mass

137.071 g/mol

Monoisotopic Mass

137.027 g/mol

CAS Registry Number

13682-92-3

IUPAC Name

[(2-aminoacetyl)oxy]alumanylidene dihydrate

Traditional Name

[(2-aminoacetyl)oxy]alumanylidene dihydrate

SMILES

O.O.NCC(=O)O[Al]

InChI Identifier

InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1

InChI Key

RBNPZEHAODHBPZ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Carboxylic acid salt
Monocarboxylic acid or derivatives
Organic metal salt
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic salt
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
logP	0.49	ChemAxon
pKa (Strongest Basic)	7.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	15.08 m³·mol⁻¹	ChemAxon
Polarizability	8.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-7a6f8b9e624d48664e9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-7a6f8b9e624d48664e9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-7a6f8b9e624d48664e9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-efc1446bd72cb1ca4470	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-efc1446bd72cb1ca4470	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-efc1446bd72cb1ca4470	Spectrum

Toxicity Profile

Route of Exposure

Oral (6) ; inhalation (6)

Mechanism of Toxicity

The main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer (1), but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer (3). Certain aluminum salts induce immune responses by activating inflammasomes. (6, 1, 2) Aluminum hydroxide is one component of the antacids recommended in the treatment of stomach ulcers and gastritis. Antacids perform a neutralization reaction, ie. they buffer gastric acid, raising the pH to reduce acidity in the stomach. When gastric hydrochloric acid reaches the nerves in the gasitrointestinal mucosa, they signal pain to the central nervous system. This happens when these nerves are exposed, as in peptic ulcers. The gastric acid may also reach ulcers in the esophagus or the duodenum. Other mechanisms may contribute, such as the effect of aluminum ions inhibiting smooth muscle cell contraction and delaying gastric emptying. Aluminum is known to bind troponin C (a muscle protein) and to interfere with voltage-dependent calcium transport. Aluminum also binds to and inhibits the activity of mitochondrial voltage gated channels (VDAC).

Metabolism

Aluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. (6)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. (5) A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed (1), but studies have not been able to establish a clear link (3).

Uses/Sources

Aluminium glycinate is an antacid. (8)

Minimum Risk Level

Intermediate Oral: 1.0 mg/kg/day (4) Chronic Oral: 1.0 mg/kg/day (4)

Health Effects

Aluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (6, 7)

Symptoms

Inhalating aluminum dust causes coughing and abnormal chest X-rays. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (6, 7)

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0015457

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

16683036

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Jeffrey L. Kaufman, “Preparation of dihydroxyaluminium sodium carbonate.” U.S. Patent US4438085, issued October, 1977.

MSDS

Not Available

General References

Not Available

Dihydroxyaluminium (CHEM001274)

Structure for CHEM001274: Dihydroxyaluminium