ContaminantDB: Phosphonic acid, methyl-, mono[3-(trihydroxysilyl)propyl] ester, monosodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:47:31 UTC

Update Date

2016-11-09 01:15:11 UTC

Accession Number

CHEM015285

Identification

Common Name

Phosphonic acid, methyl-, mono[3-(trihydroxysilyl)propyl] ester, monosodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 3-(trihydroxysilyl)propyl methylphosphonic acid	Generator

Chemical Formula

C₄H₁₂NaO₆PSi

Average Molecular Mass

238.183 g/mol

Monoisotopic Mass

238.004 g/mol

CAS Registry Number

84962-98-1

IUPAC Name

sodium 3-(trihydroxysilyl)propyl methylphosphonate

Traditional Name

sodium 3-(trihydroxysilyl)propyl methylphosphonate

SMILES

[Na+].CP([O-])(=O)OCCC[Si](O)(O)O

InChI Identifier

InChI=1S/C4H13O6PSi.Na/c1-11(5,6)10-3-2-4-12(7,8)9;/h7-9H,2-4H2,1H3,(H,5,6);/q;+1/p-1

InChI Key

MKAWPVONNWUREJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphonic acids and derivatives

Sub Class

Phosphonic acid esters

Direct Parent

Phosphonic acid esters

Alternative Parents

Substituents

Phosphonic acid ester
Organophosphonic acid
Monoalkylsilanetriol
Organoheterosilane
Polyol
Silanol
Organic alkali metal salt
Organic metalloid salt
Organic oxygen compound
Organic salt
Organic sodium salt
Hydrocarbon derivative
Organosilicon compound
Organic oxide
Organopnictogen compound
Organophosphorus compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

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	27.7 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-2.4	ChemAxon
logS	-0.93	ALOGPS
pKa (Strongest Acidic)	1.98	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	36.58 m³·mol⁻¹	ChemAxon
Polarizability	17.75 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	splash10-0077-3920000000-ec80b7266f554dab0b5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kmi-0900000000-481a416c078ac3f096c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-8900000000-5ae9aa4368b615d68be8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002b-9710000000-840782d5bcec25fe8d73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9000000000-f8e716aff40574e7b22f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-b9a90aac0b534549658a	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

Not Available

PubChem Compound ID

174403

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

Phosphonic acid, methyl-, mono[3-(trihydroxysilyl)propyl] ester, monosodium salt (CHEM015285)

Structure for CHEM015285: Phosphonic acid, methyl-, mono[3-(trihydroxysilyl)propyl] ester, monosodium salt