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D-Erythrulose

Athanor · official

C4H8O4 · 120.1 g/mol

IUPAC name: (3R)-1,3,4-trihydroxybutan-2-one

Also called erythrulose, self-tanner

Carbohydrates
Open in Athanor
The structure of D-Erythrulose
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3R)-1,3,4-trihydroxybutan-2-one
Synonyms
erythrulose, self-tanner, D-glycero-Tetrulose
+ 27 more

Erythrulose, D-, D-Threulose, Erythrulose, (-)-, D-Glycero-2-tetrulose, 09058VOU0Z, 2-Butanone, 1,3,4-trihydroxy-, (3R)-, CHEBI:16023, DTXSID80420085, RefChem:130519, GlyTouCan:G22000SU, DTXCID00370932, G22000SU, (3R)-1,3,4-trihydroxybutan-2-one;D-erythrulose;D-glycero-tetrulose, (R)-1,3,4-Trihydroxybutan-2-one, (3R)-1,3,4-trihydroxybutan-2-one, D-Erythrulose (1M in Water), 90%, D-Erythrulose (~0.3 M in Water, ~90%), UNII-09058VOU0Z, D-Erythrulose (1M in Water), SCHEMBL15478, D-Erythrulose - 1M Aqueous solution, AKOS006372788, ME07933, MD178896, DB-297147, C02022, Q417337

Molecular formula
C4H8O4
Empirical formula
CH2O
Molecular weight
120.1 g/mol
Exact mass
120.04226
CAS number
533-50-6
PubChem CID
5460177
Canonical SMILES
C(C(C(=O)CO)O)O
Isomeric SMILES
C([C@H](C(=O)CO)O)O
InChI
InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1
InChIKey
UQPHVQVXLPRNCX-GSVOUGTGSA-N
Molfile

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

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.75
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
3
TPSA (Ų)
77.8
Formal charge
0
XLogP3
-2 PubChem
Complexity
80 PubChem
Stereocenters
1 definedCIP: C3: R
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

  • C40.00%
  • H6.71%
  • O53.28%

Isotope pattern

100%120.0424.6%121.046122.047

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
-2.1 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.94 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.38 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 120.1
  • log P ≤ 5 (Crippen): -2.1
  • 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: Molport, Clinivex, Chemenu Inc..

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.