ContaminantDB: aluminium trilactate

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:16:55 UTC

Update Date

2016-11-09 01:23:20 UTC

Accession Number

CHEM045438

Identification

Common Name

aluminium trilactate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aluminium trilactate	ChEBI
Aluminum lactate	ChEBI
Aluminum tris(alpha-hydroxypropionate)	ChEBI
Tris(2-hydroxypropanoato)aluminum	ChEBI
Tris[2-(hydroxy-kappao)propanoato-kappao]aluminium	ChEBI
Aluminium trilactic acid	Generator
Aluminum lactic acid	Generator
Aluminum tris(a-hydroxypropionate)	Generator
Aluminum tris(a-hydroxypropionic acid)	Generator
Aluminum tris(alpha-hydroxypropionic acid)	Generator
Aluminum tris(α-hydroxypropionate)	Generator
Aluminum tris(α-hydroxypropionic acid)	Generator
Aluminium lactic acid	Generator
Aluminum lactate (1:3)	MeSH

Chemical Formula

C₉H₁₅AlO₉

Average Molecular Mass

294.192 g/mol

Monoisotopic Mass

294.053 g/mol

CAS Registry Number

18917-91-4

IUPAC Name

bis[(2-hydroxypropanoyl)oxy]alumanyl 2-hydroxypropanoate

Traditional Name

aluminum lactate

SMILES

CC(O)C(=O)O[Al](OC(=O)C(C)O)OC(=O)C(C)O

InChI Identifier

InChI=1S/3C3H6O3.Al/c3*1-2(4)3(5)6;/h3*2,4H,1H3,(H,5,6);/q;;;+3/p-3

InChI Key

VXYADVIJALMOEQ-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

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

Molecular Framework

Not Available

External Descriptors

lactate salt (CHEBI:31196 )
aluminium coordination entity (CHEBI:31196 )

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	4.67 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.87	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	53.74 m³·mol⁻¹	ChemAxon
Polarizability	26.5 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	splash10-0002-0090000000-3406d7e77b43014c6a22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-3406d7e77b43014c6a22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0090000000-3406d7e77b43014c6a22	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-e9a0e7e4e195b03e6622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-e9a0e7e4e195b03e6622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0090000000-e9a0e7e4e195b03e6622	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

Not Available

Chemspider ID

Not Available

ChEBI ID

31196

PubChem Compound ID

92422

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

aluminium trilactate (CHEM045438)

Structure for CHEM045438: aluminium trilactate