ContaminantDB: Fosetyl-Al

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:51:17 UTC

Update Date

2016-11-09 01:14:31 UTC

Accession Number

CHEM012196

Identification

Common Name

Fosetyl-Al

Class

Small Molecule

Description

An aluminium salt composed of ethyl phosphonate anions and aluminium cations in a 3:1 ratio. A fungicide for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aluminium phosethyl	ChEBI
Aluminum tris(O-ethyl phosphonate)	ChEBI
Aluminum tris(O-ethylphosphonate)	ChEBI
Fosetyl-aluminium	ChEBI
Phosethyl al	ChEBI
Phosethyl aluminum	ChEBI
Phosphonic acid monoethyl ester aluminum salt	ChEBI
Aluminum tris(O-ethyl phosphonic acid)	Generator
Aluminum tris(O-ethylphosphonic acid)	Generator
Phosphonate monoethyl ester aluminum salt	Generator
Aluminium(3+) ion triethyl phosphonic acid	Generator

Chemical Formula

C₆H₁₈AlO₉P₃

Average Molecular Mass

354.104 g/mol

Monoisotopic Mass

353.998 g/mol

CAS Registry Number

39148-24-8

IUPAC Name

aluminium(3+) ion triethyl phosphonate

Traditional Name

aluminium(3+) ion triethyl phosphonate

SMILES

[Al+3].CCOP([O-])=O.CCOP([O-])=O.CCOP([O-])=O

InChI Identifier

InChI=1S/3C2H7O3P.Al/c3*1-2-5-6(3)4;/h3*6H,2H2,1H3,(H,3,4);/q;;;+3/p-3

InChI Key

ZKZMJOFIHHZSRW-UHFFFAOYSA-K

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organooxygen compounds. These are organic compounds containing a bond between a carbon atom and an oxygen atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Not Available

Direct Parent

Organooxygen compounds

Alternative Parents

Substituents

Organic oxide
Hydrocarbon derivative
Organic aluminium salt
Organic salt
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

aluminium salt (CHEBI:84033 )

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	0.21 g/L	ALOGPS
logP	1.14	ALOGPS
logP	-0.38	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	20.68 m³·mol⁻¹	ChemAxon
Polarizability	8.72 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	splash10-0a4i-0009000000-cd0b72c5ec4daa8eb6a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0009000000-cd0b72c5ec4daa8eb6a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0009000000-cd0b72c5ec4daa8eb6a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0009000000-6019a80d72d80059e2cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0009000000-6019a80d72d80059e2cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0009000000-6019a80d72d80059e2cf	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

Fosetyl-Al

Chemspider ID

Not Available

ChEBI ID

84033

PubChem Compound ID

38219

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17390852

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=20352944

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24361796

Fosetyl-Al (CHEM012196)

Structure for CHEM012196: Fosetyl-Al