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Hydrogen phosphate

Athanor · official

HO4P-2 · 95.979 g/mol

Also called HPO4 2-

Inorganic
Open in Athanor
The structure of Hydrogen phosphate
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
hydrogen phosphate
Synonyms
HPO4 2-, hydrogenphosphate, CHEBI:43474
+ 20 more

DTXSID10394962, RefChem:1087015, DTXCID40345821, Phosphate dianion, Phosphate ion(2-), Hydrogen orthophosphate, Hydrogen phosphate dianion, Phosphoric acid ion(2-), Hydrogen phosphate ion, UNII-33UE6C4909, 33UE6C4909, Biphosphate, HPO4-2, HPO42-, Phosphate (PO42-), hydrogen, NBIIXXVUZAFLBC-UHFFFAOYSA-L, BDBM50080995, NS00130131, Q27104508, Q27110337

Molecular formula
HO4P-2
Empirical formula
HO4P
Molecular weight
95.979 g/mol
Exact mass
95.96125
CAS number
14066-19-4
PubChem CID
3681305
Canonical SMILES
OP(=O)([O-])[O-]
Isomeric SMILES
OP(=O)([O-])[O-]
InChI
InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2
InChIKey
NBIIXXVUZAFLBC-UHFFFAOYSA-L
Molfile

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

Calculated

Heavy atoms
5
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0
H-bond donors
1
H-bond acceptors
3 computed here · PubChem 4
Rotatable bonds
0
TPSA (Ų)
83.4
Formal charge
-2
XLogP3
-2.3 PubChem
Complexity
46 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • H1.05%
  • O66.68%
  • P32.27%

Isotope pattern

100%95.96196.96697.966

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
-2.19 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.95 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.4 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 95.98
  • log P ≤ 5 (Crippen): -2.19
  • H-bond donors ≤ 5: 1
  • 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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: J&H Chemical Co.,ltd, EvitaChem, MuseChem.

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

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.