tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate

C7H9Na4O10P — CID 141455470

IUPACtetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate
SMILESO=C([O-])CCC(CC(=O)[O-])C(=O)[O-].O=P([O-])(O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H10O6.4Na.H3O4P/c8-5(9)2-1-4(7(12)13)3-6(10)11;;;;;1-5(2,3)4/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;(H3,1,2,3,4)/q;4*+1;/p-4
InChIKeyZVDDFGDYORKPLL-UHFFFAOYSA-J
MW376.07 g/mol
LogP-17.52
Rot. Bonds6

About tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate

tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate (PubChem CID 141455470) has the molecular formula C7H9Na4O10P and a molecular weight of 376.07 g/mol. Its IUPAC name is tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate.

Molecular Properties

Compound Nametetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate
PubChem CID141455470
Molecular FormulaC7H9Na4O10P
Molecular Weight376.07 g/mol
Exact Mass375.95
IUPAC Nametetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate
SMILESO=C([O-])CCC(CC(=O)[O-])C(=O)[O-].O=P([O-])(O)O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H10O6.4Na.H3O4P/c8-5(9)2-1-4(7(12)13)3-6(10)11;;;;;1-5(2,3)4/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;(H3,1,2,3,4)/q;4*+1;/p-4
InChIKeyZVDDFGDYORKPLL-UHFFFAOYSA-J
XLogP-17.52
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 5-17.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-butane-1,2,4-tricarboxylate
CID 7000096
(2R)-butane-1,2,4-tricarboxylate
CID 6992751
trisodium;butanedioate;dihydrogen phosphate
CID 160603820
gallium propane-1,2,3-tricarboxylate
CID 175397549
potassium;sodium;2-aminopentanedioate;phosphoric acid
CID 175101729
tetrasodium;4-[(3-carboxylato-1-oxidopropyl)amino]-4-oxidobutanoate
CID 14009399
disodium;(2S)-2-hydroxypentanedioate
CID 56845267
(3S)-3-hydroxyhexanedioate
CID 20848934
disodium;dihydrogen phosphate;acetate
CID 86638819
calcium 2-[(E)-hex-4-enyl]butanedioate
CID 102118568
dipotassium;2-ethylbutanedioate
CID 172823194
zinc 2-phosphonobutanedioate
CID 161140097

Frequently Asked Questions

What is the IUPAC name of tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate?
The IUPAC name of tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate (CID 141455470) is tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate.
What is the SMILES notation for tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate?
The canonical SMILES for tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate is O=C([O-])CCC(CC(=O)[O-])C(=O)[O-].O=P([O-])(O)O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate?
The InChIKey is ZVDDFGDYORKPLL-UHFFFAOYSA-J. The full InChI is InChI=1S/C7H10O6.4Na.H3O4P/c8-5(9)2-1-4(7(12)13)3-6(10)11;;;;;1-5(2,3)4/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13);;;;;(H3,1,2,3,4)/q;4*+1;/p-4.
What are the key properties of tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate?
tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate has a molecular weight of 376.07 g/mol, XLogP of -17.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate is sourced from PubChem (CID 141455470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).