Dihydroxyacetone phosphate (C3H7O6P): structure, properties and hazards

Names and identifiers

IUPAC name: (3-hydroxy-2-oxopropyl) dihydrogen phosphate
Synonyms: DHAP, glycerone phosphate, Glycerone phosphate
+ 36 more
1-Hydroxy-3-(phosphonooxy)acetone, dihydroxyacetone 3-phosphate, 1-hydroxy-3-(phosphonooxy)-2-propanone, Dihydroxyacetone monophosphate, 2-Propanone, 1-hydroxy-3-(phosphonooxy)-, 1,3-Dihydroxy-2-propanone phosphate, 3-hydroxy-2-oxopropyl phosphate, 1,3-Dihydroxyacetone 1-phosphate, glycerone monophosphate, (3-hydroxy-2-oxopropyl) dihydrogen phosphate, T7KF2T6W95, (3-hydroxy-2-oxopropoxy)phosphonic acid, DTXSID6058768, CHEBI:16108, 1,3-Dihydroxy-2-propanone monodihydrogen phosphate, Phosphate, Dihydroxyacetone, Dihydroxyacetone 3 Phosphate, 3-Phosphate, Dihydroxyacetone, RefChem:133980, GlyTouCan:G67867AY, DTXCID6042153, G67867AY, 200-308-7, Dihydroxy-Acetone-P, 3-hydroxy-2-oxopropyl dihydrogen phosphate, 1,3-DIHYDROXYACETONEPHOSPHATE, dihydroxyacetone-P, di-OH-acetone-P, PHOSPHODIOXYACETONE, DIOXYACETONE PHOSPHATE, UNII-T7KF2T6W95, Glycerone phosphate lithium salt, 1ado, glycerone-phosphate, EINECS 200-308-7, Dihydroxyacetone phosphate lithium salt
Molecular formula: C₃H₇O₆P
Empirical formula: C₃H₇O₆P
Molecular weight: 170.06 g/mol
Exact mass: 169.99802
CAS number: 57-04-5
PubChem CID: 668
Canonical SMILES: C(C(=O)COP(=O)(O)O)O
Isomeric SMILES: C(C(=O)COP(=O)(O)O)O
InChI: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
InChIKey: GNGACRATGGDKBX-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms: 10
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.67
H-bond donors: 3
H-bond acceptors: 4 computed here · PubChem 6
Rotatable bonds: 4
TPSA (Å²): 104.1 computed here · PubChem 104
Formal charge: 0
XLogP3: -2.5 PubChem
Complexity: 158 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

C21.19%
H4.15%
O56.45%
P18.21%

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: -1.34 Crippen (Wildman and Crippen 1999)
log S (water solubility): 0.22 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.99 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 170.06
log P ≤ 5 (Crippen): -1.34
H-bond donors ≤ 5: 3
H-bond acceptors ≤ 10: 4

Passes all four rules.

¹³C NMR shifts, predicted

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: BOC Sciences, CymitQuimica, RR 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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[4]MassBank Europe · 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.

Isomers in the library

Glyceraldehyde 3-phosphate