ContaminantDB: sodium Trimetaphosphate

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:41:57 UTC

Update Date

2016-11-09 01:15:08 UTC

Accession Number

CHEM015041

Identification

Common Name

sodium Trimetaphosphate

Class

Small Molecule

Description

The cyclic anhydride of triphosphoric acid.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Cyclo-triphosphoric acid	ChEBI
H3P3O9	ChEBI
Trimetaphosphate	ChEBI
Cyclo-triphosphate	Generator
1,3,5,2,4,6-Trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide	HMDB
Trimetaphosphoric acid, magnesium (2:3) salt	MeSH
Trimetaphosphoric acid, ruthenium (+3) salt	MeSH
Magnesium trimetaphosphate	MeSH
Trimetaphosphoric acid, calcium (2:3) salt, hexahydrate	MeSH
Sodium trimetaphosphate	MeSH
Calcium trimetaphosphate	MeSH
Trimetaphosphoric acid, tripotassium salt	MeSH
Trimetaphosphoric acid, 99TC-labeled CPD	MeSH
Trimetaphosphoric acid, trisodium salt	MeSH
Trimetaphosphoric acid, magnesium (2:3) salt, dodecahydrate	MeSH
Trimetaphosphoric acid	ChEBI
Cyclotriphosphate	Generator

Chemical Formula

H₃O₉P₃

Average Molecular Mass

239.940 g/mol

Monoisotopic Mass

239.899 g/mol

CAS Registry Number

7785-84-4

IUPAC Name

trihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione

Traditional Name

trimetaphosphoric acid

SMILES

OP1(=O)OP(O)(=O)OP(O)(=O)O1

InChI Identifier

InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)

InChI Key

AZSFNUJOCKMOGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal phosphates

Direct Parent

Non-metal phosphates

Alternative Parents

Inorganic oxides

Substituents

Non-metal phosphate
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

phosphorus oxoacid (CHEBI:16517 )
inorganic heterocyclic compound (CHEBI:16517 )
cyclic phosphorus acid anhydride (CHEBI:16517 )

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
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	0.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	32.62 m³·mol⁻¹	ChemAxon
Polarizability	13.08 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000l-5690000000-000c867a7a5045282a0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-f3f791cd39c1ae95b9c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2390000000-6a523255faffb6b3f192	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-5490000000-a83c4e918bed1e534fc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-9d7c98c2502f150b3db0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-608e29170a0042624929	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004j-9020000000-2fd4d88424cd3e8e3606	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-036c483352d680ba0e51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-036c483352d680ba0e51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01po-9330000000-6013082c7ea6bd949db7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-8d59733b06068d17de3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-8d59733b06068d17de3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-2090000000-7b276a3ccf4612acc310	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

HMDB0059921

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

sodium Trimetaphosphate (CHEM015041)

Structure for CHEM015041: sodium Trimetaphosphate