disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate

C6H12ClNa2O12P — CID 173345229

IUPACdisodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
SMILESO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P([O-])(O)O.[Cl-].[Na+].[Na+]
InChIInChI=1S/C6H8O7.ClH.2Na.H3O4P.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-5(2,3)4;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H;;;(H3,1,2,3,4);1H2/q;;2*+1;;/p-2
InChIKeyJSKZBNKPTLXPFT-UHFFFAOYSA-L
MW388.56 g/mol
LogP-12.62
Rot. Bonds5

About disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate

disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate (PubChem CID 173345229) has the molecular formula C6H12ClNa2O12P and a molecular weight of 388.56 g/mol. Its IUPAC name is disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate.

Molecular Properties

Compound Namedisodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
PubChem CID173345229
Molecular FormulaC6H12ClNa2O12P
Molecular Weight388.56 g/mol
Exact Mass387.96
IUPAC Namedisodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
SMILESO.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P([O-])(O)O.[Cl-].[Na+].[Na+]
InChIInChI=1S/C6H8O7.ClH.2Na.H3O4P.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-5(2,3)4;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H;;;(H3,1,2,3,4);1H2/q;;2*+1;;/p-2
InChIKeyJSKZBNKPTLXPFT-UHFFFAOYSA-L
XLogP-12.62
TPSA244.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 5-12.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
trisodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;hydrogen phosphate;dihydrate
CID 140592938
disodium;2-aminoacetic acid;hydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175196892
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;heptahydrate
CID 173006501
trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 173025138
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron;hydrate
CID 174869049
cobalt;2-hydroxypropane-1,2,3-tricarboxylic acid;dihydrate
CID 159047889

Frequently Asked Questions

What is the IUPAC name of disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate?
The IUPAC name of disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate (CID 173345229) is disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate.
What is the SMILES notation for disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate?
The canonical SMILES for disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate is O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=P([O-])(O)O.[Cl-].[Na+].[Na+].
What is the InChIKey of disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate?
The InChIKey is JSKZBNKPTLXPFT-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H8O7.ClH.2Na.H3O4P.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-5(2,3)4;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H;;;(H3,1,2,3,4);1H2/q;;2*+1;;/p-2.
What are the key properties of disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate?
disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate has a molecular weight of 388.56 g/mol, XLogP of -12.62, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate is sourced from PubChem (CID 173345229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).