D-Erythrose (C4H8O4): structure, properties and hazards

Names and identifiers

IUPAC name: (2R,3R)-2,3,4-trihydroxybutanal
Synonyms: tetrose, (2R,3R)-2,3,4-trihydroxybutanal, D-(-)-Erythrose
+ 35 more
D-erythro-tetrose, Erythrose, D-, X3EI0WE8Q4, CHEBI:27904, DTXSID601318240, RefChem:582714, GlyTouCan:G76233QG, D-erythro-tetrose;D-erythrose, DTXCID001748027, G76233QG, 209-505-2, Erythrose, (+/-)-Erythrose, MFCD00006970, Butanal, 2,3,4-trihydroxy-, (2R,3R)-rel-, 756EZ12FT6, D-Erythrose (w/v = 10 mg/ml), rel-(2R,3R)-2,3,4-Trihydroxybutanal, Butanal, 2,3,4-trihydroxy-, (2R,3R)-, d(-)-erythrose, D-Erythrose (w/v = 10 mg/ml in water), UNII-X3EI0WE8Q4, D-[4,4'-2H2]erythrose, UNII-756EZ12FT6, Butanal, 2,3,4-trihydroxy-, (R*,R*)-, DL-Erythrose, EINECS 209-505-2, ERYTHROSE, DL-, D-ERYTHROSE [MI], A1EJ2, SCHEMBL42624, orb1705950, DTXSID201017424, D-Erythrose, 70% aqueous solution, AKOS016011079
Molecular formula: C₄H₈O₄
Empirical formula: CH₂O
Molecular weight: 120.1 g/mol
Exact mass: 120.04226
CAS number: 583-50-6
PubChem CID: 94176
Canonical SMILES: C(C(C(C=O)O)O)O
Isomeric SMILES: C([C@H]([C@H](C=O)O)O)O
InChI: InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1
InChIKey: YTBSYETUWUMLBZ-IUYQGCFVSA-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 (Å²): 77.8
Formal charge: 0
XLogP3: -2.2 PubChem
Complexity: 72 PubChem
Stereocenters: 2 definedCIP: C3: R · C5: 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

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: 3.8 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

Warning

From European Chemicals Agency (ECHA). Source [1].

Harmful or irritant

H315Causes skin irritation
H319Causes serious eye irritation
H335May cause respiratory irritation

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Safety data sheets on the supplier’s page: Alfa Chemistry, RR Scientific, Debye Scientific Co., Ltd.

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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · 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]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.

Similar structures

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.