Trisodium citrate

Athanor · official

C₆H₅Na₃O₇ · 258.07 g/mol

IUPAC name: trisodium;2-hydroxypropane-1,2,3-tricarboxylate

Also called sodium citrate, E331, trisodium citrate

Inorganic

Open in Athanor

Drawn from its SMILES with RDKit

WarningCauses serious eye irritation

Names and identifiers

IUPAC name: trisodium;2-hydroxypropane-1,2,3-tricarboxylate
Synonyms: sodium citrate, E331, trisodium citrate
+ 37 more
Sodium citrate, Natrocitral, Citrosodine, sodium citrate, anhydrous, Citric acid, trisodium salt, Trisodium citrate, anhydrous, Citnatin, Citrosodina, Citrosodna, Citreme, trisodium-citrate, anhydrous sodium citrate, Anhydrous trisodium citrate, Trisodium citrate anhydrous, Sodium citrate (Na3C6H5O7), Sodium citrate,anhydrous, Natrii citras, RS7A450LGA, Bicitra, INS NO.331(III), INS-331(III), E-331(III), FEMA NO. 3026, ANHYDROUS-, DTXSID2026363, CHEBI:53258, Citrofluyl, Monosodium dihydrogen citrate, Citric acid, monosodium salt, Cystemme, Cystocalm, Cystoleve, Micolette, Micralax, Relaxit, Canesten oasis, Isolyte E, Sod cit
Molecular formula: C₆H₅Na₃O₇
Empirical formula: C₆H₅Na₃O₇
Molecular weight: 258.07 g/mol
Exact mass: 257.97284
CAS number: 68-04-2
PubChem CID: 6224
Canonical SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]
Isomeric SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[Na+].[Na+]
InChI: InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3
InChIKey: HRXKRNGNAMMEHJ-UHFFFAOYSA-K
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: CBI; Large Crystals; Other Solid; Dry Powder; Liquid[1]
2 values
From EPA Chemical Data Reporting (CDR), the most authoritative source here.
Value As written Source
–shown CBI; Large Crystals; Other Solid; Dry Powder; Liquid [1] EPA Chemical Data Reporting (CDR)
– WHITE GRANULES OR POWDER. [2] ILO-WHO International Chemical Safety Cards (ICSCs)
Melting point: >300 °C[2]
Solubility in water: Solubility in water, g/100ml at 25 °C: 42.5[2]

Value	As written	Source
–shown	CBI; Large Crystals; Other Solid; Dry Powder; Liquid	[1] EPA Chemical Data Reporting (CDR)
–	WHITE GRANULES OR POWDER.	[2] ILO-WHO International Chemical Safety Cards (ICSCs)

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 16
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.5
H-bond donors: 1
H-bond acceptors: 7
Rotatable bonds: 5 computed here · PubChem 2
TPSA (Å²): 140.6 computed here · PubChem 141
Formal charge: 0
Complexity: 211 PubChem
Stereocenters: None
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

C27.93%
H1.95%
Na26.73%
O43.40%

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: -14.24 Crippen (Wildman and Crippen 1999)
log S (water solubility): 7.86 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 5.22 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 258.07
log P ≤ 5 (Crippen): -14.24
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 7

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

Most widely reported: 148 company reports to ECHA. Source [4].

Harmful or irritant

H319Causes serious eye irritation (72.3% of reports)

Precautionary statements: P264+P265, P280, P305+P351+P338, P337+P317

View all classifications (3)

[4] European Chemicals Agency (ECHA) · 1,184 reportsThis chemical does not meet GHS hazard criteria for 94.3% (1117 of 1184) of all reports.
[4] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 27.7% (41 of 148) of reports.
[4] European Chemicals Agency (ECHA) · 148 reports · WarningH319

First aid

Fresh air, rest.[2]
Rinse and then wash skin with water and soap.[2]
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.[2]
Rinse mouth.[2]

Safety data sheets on the supplier’s page: abcr GmbH, Sigma-Aldrich, RR Scientific.

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]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
[2]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[5]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.