ContaminantDB: SODIUM PYROPHOSPHATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:26:52 UTC

Update Date

2016-11-09 01:09:56 UTC

Accession Number

CHEM007523

Identification

Common Name

SODIUM PYROPHOSPHATE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(HO)2P(O)OP(O)(OH)2]	ChEBI
Acide diphosphorique	ChEBI
Diphosphorsaeure	ChEBI
H4P2O7	ChEBI
Pyrophosphoric acid	ChEBI
Pyrophosphorsaeure	ChEBI
Diphosphoric acid	Kegg
PPi	Kegg
Diphosphate	Generator
PYROphosphATE	ChEBI
Na4p2O7	MeSH, HMDB
PPi CPD	MeSH, HMDB

Chemical Formula

H₄O₇P₂

Average Molecular Mass

177.975 g/mol

Monoisotopic Mass

177.943 g/mol

CAS Registry Number

7722-88-5

IUPAC Name

(phosphonooxy)phosphonic acid

Traditional Name

pyrophosphoric acid

SMILES

OP(O)(=O)OP(O)(O)=O

InChI Identifier

InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)

InChI Key

XPPKVPWEQAFLFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal pyrophosphates

Direct Parent

Non-metal pyrophosphates

Alternative Parents

Inorganic oxides

Substituents

Non-metal pyrophosphate
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

phosphorus oxoacid (CHEBI:29888 )
acyclic phosphorus acid anhydride (CHEBI:29888 )

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	-1.4	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	25.52 m³·mol⁻¹	ChemAxon
Polarizability	10.28 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-0972000000-a80f120dd426991d6eff	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0741900000-9c5b3c334561dd282116	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-0920000000-a5ad76aa129d898d71f8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-0910000000-531d3e19493dc29d6e5c	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-0udi-0320900000-0abbcb28a43d7e24fe81	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-0320900000-0abbcb28a43d7e24fe81	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9200000000-47d5c2340766aaf36e95	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-004j-5900000000-6633d5123eb37c266247	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0002-9000000000-1274b83242b279e9dac7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-001i-9000000000-69bc4c795fec87fef4b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 1V, negative	splash10-0udi-0009000000-0d7e21d878a866bb58ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 2V, negative	splash10-0a4i-0009000000-886725ef1e6e856bba4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 3V, negative	splash10-0udi-0009000000-6ea52df356fc0219aae7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, negative	splash10-0udi-0009000000-bb05c17fd2d302e48d47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 5V, negative	splash10-0udi-0109000000-884206603f4eb302c100	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, negative	splash10-0udi-0109000000-f6479c3c70cf1da434a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, negative	splash10-0udi-0219000000-8c9d253d3347c2b2a7b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, negative	splash10-0ufr-0529000000-40db63b6f9bc6df64259	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, negative	splash10-0a6r-0938000000-128abea42399dbbd6b73	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 10V, negative	splash10-004i-0923000000-bf96528807a30d13e941	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 11V, negative	splash10-004i-0922000000-7ba3aaba52e7bda31d59	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 12V, negative	splash10-004i-0911000000-729a221aabae27701a80	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 13V, negative	splash10-004i-0910000000-2fc64e199062885202b2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 14V, negative	splash10-004i-0910000000-0d1641e2522b985110a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 15V, negative	splash10-004i-0910000000-fca1eea6589ac6828b32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 16V, negative	splash10-004i-0900000000-6fae5d4a6887e1ace201	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-4900000000-fab623ebd43ab1452b9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9400000000-b2565f0d436385569cff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000t-9300000000-ac978f84efc222da7b43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-21c64963e1ff18b360e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9700000000-54e41043f009fe6db86c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-2a5f69c16aa671275a62	Spectrum