ContaminantDB: Aluminum triformate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:52:25 UTC

Update Date

2016-11-09 01:15:43 UTC

Accession Number

CHEM018037

Identification

Common Name

Aluminum triformate

Class

Small Molecule

Description

Aluminium formate is the aluminium salt of formic acid, with the chemical formula Al(HCOO)3. It can be produced via the reaction of aluminium soaps and formic acid.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aluminum formic acid	Generator
Formic acid, copper, ammonium salt	MeSH
Formic acid, sodium salt, 14C-labeled	MeSH
Formic acid	MeSH
Formic acid, strontium salt	MeSH
Formic acid, cadmium salt	MeSH
Formic acid, calcium salt	MeSH
Lead formate	MeSH
Formic acid, aluminum salt	MeSH
Formic acid, ammonium (2:1) salt	MeSH
Formic acid, ammonium (4:1) salt	MeSH
Formic acid, copper (+2) salt	MeSH
Formic acid, lead salt	MeSH
Magnesium formate	MeSH
Formic acid, nickel salt	MeSH
Formic acid, ammonium salt	MeSH
Formic acid, potassium salt	MeSH
Formic acid, cobalt (+2) salt	MeSH
Formic acid, zinc salt	MeSH
Sodium formate	MeSH
Formic acid, cromium (+3) salt	MeSH
Formic acid, thallium (+1) salt	MeSH
Methanoic acid	MeSH
Formic acid, copper, nickel salt	MeSH
Formic acid, rubidium salt	MeSH
Lithium formate	MeSH
Potassium formate	MeSH
Formic acid, lead (+2) salt	MeSH
Chromic formate	MeSH
Cobaltous formate	MeSH
Formic acid, magnesium salt	MeSH
Nickel formate	MeSH
Formate	MeSH
Formic acid, copper salt	MeSH
Cupric formate	MeSH
Formic acid, nickel (+2) salt	MeSH
Formic acid, 14C-labeled	MeSH
Formic acid, sodium salt, 13C-labeled	MeSH
Zinc formate	MeSH
Formic acid, sodium salt	MeSH
Strontium formate	MeSH
Ammonium tetraformate	MeSH
Cobalt(II) formate dihydrate	MeSH
Nickel formate dihydrate	MeSH
Calcium formate	MeSH
Formic acid, cesium salt	MeSH
Ammonium formate	MeSH
Formic acid, cromium (+3), sodium (4:1:1) salt	MeSH
Formic acid, lithium salt	MeSH
Mafusol	MeSH

Chemical Formula

C₃H₃AlO₆

Average Molecular Mass

162.033 g/mol

Monoisotopic Mass

161.975 g/mol

CAS Registry Number

7360-53-4

IUPAC Name

aluminium(3+) ion triformate

Traditional Name

aluminium(3+) ion triformate

SMILES

[Al+3].[O-]C=O.[O-]C=O.[O-]C=O

InChI Identifier

InChI=1S/3CH2O2.Al/c3*2-1-3;/h3*1H,(H,2,3);/q;;;+3/p-3

InChI Key

MJWPFSQVORELDX-UHFFFAOYSA-K

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid salts

Alternative Parents

Substituents

Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic aluminium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

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

Not Available

Appearance

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	5.18 g/L	ALOGPS
logP	0.12	ALOGPS
logP	-0.27	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	18.99 m³·mol⁻¹	ChemAxon
Polarizability	3.04 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	splash10-014i-0900000000-08535f3613f7568e5df1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-08535f3613f7568e5df1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-08535f3613f7568e5df1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-775a68ce641f04398091	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-775a68ce641f04398091	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-775a68ce641f04398091	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

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

Aluminium formate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

62632

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Aluminum triformate (CHEM018037)

Structure for CHEM018037: Aluminum triformate