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Isocitric acid

Athanor · official

C6H8O7 · 192.12 g/mol

IUPAC name: (1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid

Also called isocitrate

Metabolites
Open in Athanor
The structure of Isocitric acid
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid
Synonyms
isocitrate, (1R,2R)-1-hydroxypropane-1,2,3-tricarboxylic acid, RefChem:1049420
+ 8 more

L-erythro-isocitric acid, (1R,2R)-Isocitric acid, (-)-erythro-form, (-)-Alloisocitric acid, SCHEMBL29645996, CHEBI:43291, 3-carboxy-3,4-dideoxy-D-erythro-pentaric acid, Q27104505

Molecular formula
C6H8O7
Empirical formula
C6H8O7
Molecular weight
192.12 g/mol
Exact mass
192.02700
CAS number
320-77-4
PubChem CID
439238
Canonical SMILES
C(C(C(C(=O)O)O)C(=O)O)C(=O)O
Isomeric SMILES
C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m1/s1
InChIKey
ODBLHEXUDAPZAU-VVJJHMBFSA-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)
0.5
H-bond donors
4
H-bond acceptors
4 computed here · PubChem 7
Rotatable bonds
5
TPSA (Ų)
132.1 computed here · PubChem 132
Formal charge
0
XLogP3
-1.8 PubChem
Complexity
233 PubChem
Stereocenters
2 definedCIP: C5: R · C9: 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

  • C37.51%
  • H4.20%
  • O58.29%

Isotope pattern

100%192.0276.8%193.0301.6%194.032195.035

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
-1.39 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.18 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.05 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 192.12
  • log P ≤ 5 (Crippen): -1.39
  • H-bond donors ≤ 5: 4
  • 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: BLD Pharm.

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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.