trisodium;butanedioate;dihydrogen phosphate

C4H6Na3O8P — CID 160603820

IUPACtrisodium;butanedioate;dihydrogen phosphate
SMILESO=C([O-])CCC(=O)[O-].O=P([O-])(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C4H6O4.3Na.H3O4P/c5-3(6)1-2-4(7)8;;;;1-5(2,3)4/h1-2H2,(H,5,6)(H,7,8);;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyREPUDHQXHLENSD-UHFFFAOYSA-K
MW282.03 g/mol
LogP-13.28
Rot. Bonds3

About trisodium;butanedioate;dihydrogen phosphate

trisodium;butanedioate;dihydrogen phosphate (PubChem CID 160603820) has the molecular formula C4H6Na3O8P and a molecular weight of 282.03 g/mol. Its IUPAC name is trisodium;butanedioate;dihydrogen phosphate.

Molecular Properties

Compound Nametrisodium;butanedioate;dihydrogen phosphate
PubChem CID160603820
Molecular FormulaC4H6Na3O8P
Molecular Weight282.03 g/mol
Exact Mass281.95
IUPAC Nametrisodium;butanedioate;dihydrogen phosphate
SMILESO=C([O-])CCC(=O)[O-].O=P([O-])(O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C4H6O4.3Na.H3O4P/c5-3(6)1-2-4(7)8;;;;1-5(2,3)4/h1-2H2,(H,5,6)(H,7,8);;;;(H3,1,2,3,4)/q;3*+1;/p-3
InChIKeyREPUDHQXHLENSD-UHFFFAOYSA-K
XLogP-13.28
TPSA160.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.03
LogP ≤ 5-13.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trisodium;butanedioate;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

disodium;dihydrogen phosphate;acetate
CID 86638819
trisodium;dihydrogen phosphate;acetate;chloride
CID 159492311
disodium;butanedioate;methanol
CID 160588999
calcium;sodium;dihydrogen phosphate;carbonate
CID 142655218
bis(butanedioate);osmium(4+)
CID 159559487
sodium dihydroxy(32P)phosphinate
CID 23694678
tetrasodium;butane-1,2,4-tricarboxylate;dihydrogen phosphate
CID 141455470
disodium;undecanedioate
CID 15107599
disodium;pentanedioate;hydrochloride
CID 175525255
copper;zinc;bis(butanedioate)
CID 159835693
azanium;lithium;butanedioate
CID 18352245
disodium;dihydrogen phosphate;hydride
CID 160585046

Frequently Asked Questions

What is the IUPAC name of trisodium;butanedioate;dihydrogen phosphate?
The IUPAC name of trisodium;butanedioate;dihydrogen phosphate (CID 160603820) is trisodium;butanedioate;dihydrogen phosphate.
What is the SMILES notation for trisodium;butanedioate;dihydrogen phosphate?
The canonical SMILES for trisodium;butanedioate;dihydrogen phosphate is O=C([O-])CCC(=O)[O-].O=P([O-])(O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;butanedioate;dihydrogen phosphate?
The InChIKey is REPUDHQXHLENSD-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H6O4.3Na.H3O4P/c5-3(6)1-2-4(7)8;;;;1-5(2,3)4/h1-2H2,(H,5,6)(H,7,8);;;;(H3,1,2,3,4)/q;3*+1;/p-3.
What are the key properties of trisodium;butanedioate;dihydrogen phosphate?
trisodium;butanedioate;dihydrogen phosphate has a molecular weight of 282.03 g/mol, XLogP of -13.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;butanedioate;dihydrogen phosphate is sourced from PubChem (CID 160603820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).