Phosphate
Athanor · official
O4P-3 · 94.971 g/mol
Also called PO4 3-, orthophosphate
Names and identifiers
- IUPAC name
- phosphate
- Synonyms
- PO4 3-, orthophosphate, Phosphate ion
+ 36 more
O-Phosphate, Phosphates, Phosphate ions, NK08V8K8HR, DTXSID7039672, Phosphate, Inorganic, Phosphates, Inorganic, Organic phosphate, LIQUIDGUARD, RefChem:6552, DTXCID5019672, CHEBI:25703, CHEBI:26020, CHEBI:35780, 604-302-9, phosphoric acid ((2S,5R)-5-(2,4-diketopyrimidin-1-yl)tetrahydrofuran-2-yl)methyl 3-pyridyl 4-pyridyl ester, phosphate(3-), MFCD00145108, PO43?, Phosphate PO4-3 @ 10,000microg/mL, PO4, Phosphate as P @ 1000 microg/mL in H2O, Phosphate as P @ 10000 microg/mL in H2O, Alendronate EP Impurity B, UNII-NK08V8K8HR, Phosphate Standard: PO4(-3) @ 1000 microg/mL in H2O, a phosphate group, tetraoxophosphate(V), phosphate(3-) ion, tetraoxophosphate(3-), tetraoxidophosphate(3-), Phosphate 100ppm As P, PHOSPHATE [VANDF], PHOSPHATE [MART.], phosphoric acid, ion(3-), CHEBI:18367
- Molecular formula
- O4P-3
- Empirical formula
- O4P
- Molecular weight
- 94.971 g/mol
- Exact mass
- 94.95342
- CAS number
- 14265-44-2
- PubChem CID
- 1061
- Canonical SMILES
- [O-]P(=O)([O-])[O-]
- Isomeric SMILES
- [O-]P(=O)([O-])[O-]
- InChI
- InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
- InChIKey
- NBIIXXVUZAFLBC-UHFFFAOYSA-K
- 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
- 0
- H-bond acceptors
- 4
- Rotatable bonds
- 0
- TPSA (Ų)
- 86.2 computed here · PubChem 86.3
- Formal charge
- -3
- XLogP3
- -2.3 PubChem
- Complexity
- 36 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- Td of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- O67.39%
- P32.61%
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
- -2.82 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 1.35 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 5.12 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 94.97
- log P ≤ 5 (Crippen): -2.82
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 4
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: LGC Standards, Cooke Chemical Co., Ltd, Sinfoo Biotech.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 31P NMRSpectraBase
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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.