chempirical

Trisodium isocitrate

C6H5Na3O7CAS 1637-73-6258.07 g/mol

Open in Covalent MOL file
O−OO−OOHO−ONa+Na+Na+
AlcoholCarboxylic acid

Properties

Molecular formula
C6H5Na3O7
Molar mass
258.07 g/mol
Exact mass
257.9728 Da
logP
-2.54Crippen estimate
Polar surface area
132.1 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
5

Identifiers

CAS number
1637-73-6
SMILES
[O-]C(=O)CC(C([O-])=O)C(O)C([O-])=O.[Na+].[Na+].[Na+]
InChIKey
KOCHEPPBLHXCPQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O7.3Na/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);;;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Pentaric acid, 3-carboxy-2,3-dideoxy-, sodium salt (1:3)
  • Isocitric acid, trisodium salt
  • Pentaric acid, 3-carboxy-2,3-dideoxy-, trisodium salt
  • Sodium isocitrate
  • Trisodium DL-isocitrate
  • DL-Isocitric acid, trisodium salt

Work with Trisodium isocitrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

L-Hydroxysuccinic acid disodium salt138-09-061 % similar Sodium malate22798-10-361 % similar Sodium malate676-46-061 % similar Sodium tartrate868-18-859 % similar Potassium sodium tartrate304-59-653 % similar Sodium tartrate dihydrate6106-24-753 % similar Pentanedioic acid, 2-hydroxy-, sodium salt (1:2), (2R)-103404-90-649 % similar Sodium 3-hydroxybutyrate150-83-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Trisodium citrate68-04-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook