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Pyruvic acid

Athanor · official

C3H4O3 · 88.06 g/mol

IUPAC name: 2-oxopropanoic acid

Also called pyruvate, 2-oxopropanoic acid, alpha-ketopropionic acid, 2-oxopropanoate

Metabolites
Open in Athanor
The structure of Pyruvic acid
Drawn from its SMILES with RDKit
CorrosiveDangerCauses severe skin burns and eye damage · Causes serious eye damage

Names and identifiers

IUPAC name
2-oxopropanoic acid
Synonyms
pyruvate, 2-oxopropanoic acid, alpha-ketopropionic acid
+ 38 more

2-oxopropanoate, 2-Oxopropanoic acid, acetylformic acid, Pyroracemic acid, 2-Oxopropionic acid, Propanoic acid, 2-oxo-, 2-Ketopropionic acid, 2-Oxopropansaeure, 2-Oxopropionsaeure, alpha-Oxopropionsaeure, 2-oxo-propionic acid, acide pyruvique, a-Ketopropionic acid, CH3COCOOH, FEMA No. 2970, Brenztraubensaeure, DTXSID2021650, NSC-179, 8558G7RUTR, DTXCID801650, CHEBI:32816, Acid, Pyruvic, RefChem:6190, 204-824-3, Pyruvic acid (natural), alpha-keto propionic acid, .alpha.-Ketopropionic acid, AI3-11220, MFCD00002585, Propanoic acid, oxo-, 2-oxo-Propanoic acid, 2-KETOPROPANOIC ACID, CAS-127-17-3, Pyruvic acid (8CI), NSC 179, EINECS 204-824-3, 2-Ketopropionic Acid; 2-Oxopropionic Acid, BRN 0506211

Molecular formula
C3H4O3
Empirical formula
C3H4O3
Molecular weight
88.06 g/mol
Exact mass
88.01604
CAS number
127-17-3
PubChem CID
1060
Canonical SMILES
CC(=O)C(=O)O
Isomeric SMILES
CC(=O)C(=O)O
InChI
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
InChIKey
LCTONWCANYUPML-UHFFFAOYSA-N
Molfile

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

Calculated

Heavy atoms
6
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.33
H-bond donors
1
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
1
TPSA (Ų)
54.4
Formal charge
0
XLogP3
-0.3 PubChem
Complexity
84 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C40.92%
  • H4.58%
  • O54.50%

Isotope pattern

100%88.0163.4%89.01990.020

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
-0.34 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.11 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.84 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 88.06
  • log P ≤ 5 (Crippen): -0.34
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 2

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

Danger

Most widely reported: 1,823 company reports to ECHA. Source [1].

  • Corrosive
  • H314Causes severe skin burns and eye damage
  • H318Causes serious eye damage (83.2% of reports)

Precautionary statements: P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, P501

Safety data sheets on the supplier’s page: Biosynth, Thermo Fisher Scientific, Biorbyt.

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. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.