Dihydrogen phosphate
Athanor · official
H2O4P- · 96.987 g/mol
Also called H2PO4-
Names and identifiers
- IUPAC name
- dihydrogen phosphate
- Synonyms
- H2PO4-, dihydrogenphosphate, DIHYDROGENPHOSPHATE ION
+ 17 more
dihydrogentetraoxophosphate(V), dihydrogentetraoxophosphate(1-), dihydroxidodioxidophosphate(1-), CHEBI:39745, dihydrogen(tetraoxidophosphate)(1-), H2PO4(-), (PO2(OH)2)(-), [PO2(OH)2](-), RefChem:6532, Phosphate, dihydrogen, DTXSID40930897, BDBM50004328, BDBM50155534, DB02831, NS00129655, Q27093789, Q27110323
- Molecular formula
- H2O4P-
- Empirical formula
- H2O4P
- Molecular weight
- 96.987 g/mol
- Exact mass
- 96.96907
- CAS number
- 14066-20-7
- PubChem CID
- 1003
- 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-1
- InChIKey
- NBIIXXVUZAFLBC-UHFFFAOYSA-M
- 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
- 2
- H-bond acceptors
- 2 computed here · PubChem 4
- Rotatable bonds
- 0
- TPSA (Ų)
- 80.6
- Formal charge
- -1
- XLogP3
- -2.2 PubChem
- Complexity
- 49 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C2 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- H2.08%
- O65.98%
- P31.94%
Isotope pattern
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
- -1.56 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 0.54 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.68 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 96.99
- log P ≤ 5 (Crippen): -1.56
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 2
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: EvitaChem, A2B Chem, BOC Sciences.
Always read the supplier’s safety data sheet before working with it.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.