Sodium 2-phosphono-1,2,4-butanetricarboxylate

C7H10NaO9PCAS 40372-66-5292.11 g/mol

Open in Covalent MOL file
O−OOOHOOHPOOHHONa+
Carboxylic acidPhosphonate

Properties

Molecular formula
C7H10NaO9P
Molar mass
292.11 g/mol
Exact mass
291.9960 Da
logP
-1.05Crippen estimate
Polar surface area
169.4 Ų
H-bond donors / acceptors
5 / 4
Rotatable bonds
7

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
40372-66-5
SMILES
[O-]C(=O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

5 names
  • 1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt (1:?)
  • 1,2,4-Butanetricarboxylic acid, 2-phosphono-, sodium salt
  • 2-Phosphono-1,2,4-butanetricarboxylic acid sodium salt
  • 1,2,4-Tricarboxy-2-phosphonobutane sodium salt
  • Chelest PH 435

Work with Sodium 2-phosphono-1,2,4-butanetricarboxylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Phosphonobutane-1,2,4-tricarboxylic acid37971-36-1Free acid

Similar compounds

Monosodium citrate18996-35-549 % similar Potassium citrate7778-49-643 % similar Sodium 1,2,3-propanetricarboxylate hydrate (4:2:3)6132-05-442 % similar Disodium citrate144-33-241 % similar Disodium nitrilotriacetate15467-20-639 % similar Disodium ethylenediaminetetraacetate139-33-338 % similar Trisodium EDTA150-38-938 % similar Magnesium hydrogen citrate144-23-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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