Oxalosuccinic acid
Athanor · official
C6H6O7 · 190.11 g/mol
IUPAC name: 1-oxopropane-1,2,3-tricarboxylic acid
Also called oxalosuccinate
DangerCauses skin irritation · Causes serious eye damage · May cause respiratory irritationNames and identifiers
- IUPAC name
- 1-oxopropane-1,2,3-tricarboxylic acid
- Synonyms
- oxalosuccinate, 1-oxopropane-1,2,3-tricarboxylic acid, UNII-DFK99PW32K
+ 14 more
Oxalbernsteinsaeure, DFK99PW32K, CHEBI:7815, 1,2,3-PROPANETRICARBOXYLIC ACID, 1-OXO-, RefChem:168807, (+-)-OXALOSUCCINIC ACID, OXALOSUCCINIC ACID, (+-)-, bmse000251, SCHEMBL1052505, DTXSID30862799, (+/-)-OXALOSUCCINIC ACID, OXALOSUCCINIC ACID, (+/-)-, C05379, Q424172
- Molecular formula
- C6H6O7
- Empirical formula
- C6H6O7
- Molecular weight
- 190.11 g/mol
- Exact mass
- 190.01135
- CAS number
- 1948-82-9
- PubChem CID
- 972
- Canonical SMILES
- C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
- Isomeric SMILES
- C(C(C(=O)C(=O)O)C(=O)O)C(=O)O
- InChI
- InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)
- InChIKey
- UFSCUAXLTRFIDC-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 13
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.33
- H-bond donors
- 3
- H-bond acceptors
- 4 computed here · PubChem 7
- Rotatable bonds
- 5
- TPSA (Ų)
- 129
- Formal charge
- 0
- XLogP3
- -1.1 PubChem
- Complexity
- 266 PubChem
- Stereocenters
- 0 defined, 1 undefinedCIP: C5: undefined
- 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
- C37.91%
- H3.18%
- O58.91%
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
- -1.18 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 0.06 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.93 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 190.11
- log P ≤ 5 (Crippen): -1.18
- 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
Danger
Most widely reported: 38 company reports to ECHA. Source [1].
- Corrosive
- Harmful or irritant
- H315Causes skin irritation
- H318Causes serious eye damage
- H335May cause respiratory irritation
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501
Safety data sheets on the supplier’s page: Alfa Chemistry, MuseChem, Smolecule.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase
- 13C 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]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.