ContaminantDB: Tetrakis(hydroxymethyl)phosphonium chloride

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:09:55 UTC

Update Date

2016-11-09 01:14:03 UTC

Accession Number

CHEM009705

Identification

Common Name

Tetrakis(hydroxymethyl)phosphonium chloride

Class

Small Molecule

Description

Tetrakis(hydroxymethyl)phosphonium chloride (THPC) is an organophosphorus compound with the chemical formula [P(CH2OH)4]Cl. The cation P(CH2OH)4+ is four-coordinate, as is typical for phosphonium salts. THPC has applications as a precursor to fire-retardant materials, as well as a microbicide in commercial and industrial water systems.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
THPC	MeSH
Tetramethylolphosphonium phosphate (3:1)	MeSH
Tetramethylolphosphonium nitrate	MeSH
Tetramethylolphosphonium acetate	MeSH
Tetramethylolphosphonium oxalate (2:1)	MeSH
Tetramethylolphosphonium hydroxide	MeSH
Tetramethylolphosphonium sulfate (2:1)	MeSH
Tetramethylolphosphonium chloride	MeSH

Chemical Formula

C₄H₁₂ClO₄P

Average Molecular Mass

190.560 g/mol

Monoisotopic Mass

190.016 g/mol

CAS Registry Number

124-64-1

IUPAC Name

tetrakis(hydroxymethyl)phosphanium chloride

Traditional Name

tetrakis(hydroxymethyl)phosphanium chloride

SMILES

[Cl-].OC[P+](CO)(CO)CO

InChI Identifier

InChI=1S/C4H12O4P.ClH/c5-1-9(2-6,3-7)4-8;/h5-8H,1-4H2;1H/q+1;/p-1

InChI Key

AKXUUJCMWZFYMV-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetraalkylphosphonium compounds. These are organophosphorus compounds that contain a tetravalent phosphorus atom substituted to four alkyl chains.

Kingdom

Organic compounds

Super Class

Organophosphorus compounds

Class

Tetraalkylphosphonium compounds

Sub Class

Not Available

Direct Parent

Tetraalkylphosphonium compounds

Alternative Parents

Substituents

Tetraalkylphosphonium compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organic zwitterion
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	25.1 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-3.5	ChemAxon
logS	-0.88	ALOGPS
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.14 m³·mol⁻¹	ChemAxon
Polarizability	14 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	splash10-006x-0900000000-97832f7d2bf83f9c43b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4j-5900000000-8b5f71d368ea6617ea0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1900000000-9d626c3c6e4311150ed3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-e8b740ff2299fb983ce8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-1900000000-5819c7c3a54051315cc8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-64c006b81d837ea969e6	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

Tetrakis(hydroxymethyl)phosphonium chloride

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

31298

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

Tetrakis(hydroxymethyl)phosphonium chloride (CHEM009705)

Structure for CHEM009705: Tetrakis(hydroxymethyl)phosphonium chloride