trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid

C8H11Na3O11P+3 — CID 66557974

IUPACtrisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)P(=O)(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11O11P.3Na/c9-3(10)1-8(7(15)16,2-4(11)12)5(6(13)14)20(17,18)19;;;/h5H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19);;;/q;3*+1
InChIKeyLJFUXFONRUVGIJ-UHFFFAOYSA-N
MW383.11 g/mol
LogP-10.35
Rot. Bonds8

About trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid

trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid (PubChem CID 66557974) has the molecular formula C8H11Na3O11P+3 and a molecular weight of 383.11 g/mol. Its IUPAC name is trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nametrisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid
PubChem CID66557974
Molecular FormulaC8H11Na3O11P+3
Molecular Weight383.11 g/mol
Exact Mass382.97
IUPAC Nametrisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)P(=O)(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H11O11P.3Na/c9-3(10)1-8(7(15)16,2-4(11)12)5(6(13)14)20(17,18)19;;;/h5H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19);;;/q;3*+1
InChIKeyLJFUXFONRUVGIJ-UHFFFAOYSA-N
XLogP-10.35
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.11
LogP ≤ 5-10.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid 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

2,4-bis(carboxymethyl)pentane-1,2,3,4,5-pentacarboxylic acid
CID 129081970
trisodium;2-(carboxymethyl)-1-sulfopropane-1,2,3-tricarboxylic acid
CID 66557976
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
2-(diphosphonomethyl)-2-methylbutanedioic acid
CID 21245619
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
CID 173345229
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
disodium;2,3-dihydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;carbonate
CID 172695414

Frequently Asked Questions

What is the IUPAC name of trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid?
The IUPAC name of trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid (CID 66557974) is trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid?
The canonical SMILES for trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid is O=C(O)CC(CC(=O)O)(C(=O)O)C(C(=O)O)P(=O)(O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid?
The InChIKey is LJFUXFONRUVGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O11P.3Na/c9-3(10)1-8(7(15)16,2-4(11)12)5(6(13)14)20(17,18)19;;;/h5H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19);;;/q;3*+1.
What are the key properties of trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid?
trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid has a molecular weight of 383.11 g/mol, XLogP of -10.35, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 66557974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).