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Pyrophosphate

Athanor · official

H4O7P2 · 177.98 g/mol

IUPAC name: phosphono dihydrogen phosphate

Also called PPi, diphosphate, pyrophosphoric acid

Nucleic acid parts
Open in Athanor
The structure of Pyrophosphate
Drawn from its SMILES with RDKit
CorrosiveHarmful or irritantDangerHarmful if swallowed · Causes severe skin burns and eye damage · Causes serious eye damage

Names and identifiers

IUPAC name
phosphono dihydrogen phosphate
Synonyms
PPi, diphosphate, pyrophosphoric acid
+ 38 more

Diphosphoric acid, Pyrophosphoric acid, phosphono dihydrogen phosphate, (phosphonooxy)phosphonic acid, 4E862E7GRQ, H4P2O7, CHEBI:29888, DTXSID4075035, RefChem:55955, DTXCID4037118, 219-574-0, hydron;phosphonato phosphate, Diphosphorsaeure, Phosphonooxyphosphonic acid, Pyrophosphoric Acid (Technical Grade), PPV, Pyrophosphorsaeure, acide diphosphorique, pyrophosphate TMS4, EINECS 219-574-0, DIPHOSPHORIC-ACID, DIPHSOPHORIC ACID, (P2O74-)Diphosphate, (4-)Diphosphoric acid ion, Oxy-1,1-diphosphonic acid, SCHEMBL3654, NCIStruc1_000506, NCIStruc2_000426, UNII-4E862E7GRQ, GTPL3151, SCHEMBL1573170, CHEMBL1160571, PYROPHOSPHORIC ACID [MI], CHEBI:233648, MSKW100132, NCI56751, Pyrophosphoric acid, technical grade, BDBM50147591

Molecular formula
H4O7P2
Empirical formula
H4O7P2
Molecular weight
177.98 g/mol
Exact mass
177.94323
CAS number
2466-09-3
PubChem CID
1023
Canonical SMILES
OP(=O)(O)OP(=O)(O)O
Isomeric SMILES
OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
InChIKey
XPPKVPWEQAFLFU-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
9
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
4
H-bond acceptors
3 computed here · PubChem 7
Rotatable bonds
2
TPSA (Ų)
124.3 computed here · PubChem 124
Formal charge
0
XLogP3
-3.2 PubChem
Complexity
147 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • H2.27%
  • O62.93%
  • P34.81%

Isotope pattern

100%177.943178.9481.4%179.947

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.81 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.3 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.05 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 177.97
  • log P ≤ 5 (Crippen): -0.81
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 119 company reports to ECHA. Source [1].

  • Corrosive
  • Harmful or irritant
  • H302Harmful if swallowed (63.9% of reports)
  • H314Causes severe skin burns and eye damage
  • H318Causes serious eye damage (31.1% of reports)

Precautionary statements: P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, P501

Safety data sheets on the supplier’s page: AA BLOCKS, 10X CHEM, Aladdin Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  7. ·Literature on PubChem

Data last updated 2026-10-14.