disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid

C6H18B4Na2O19 — CID 159604301

IUPACdisodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OB(O)O.OB(O)O.OB(O)O.[Na+].[Na+].[O-]B([O-])O
InChIInChI=1S/C6H8O7.3BH3O3.BHO3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;4*2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2-4H;2H;;/q;;;;-2;2*+1
InChIKeyMLWMQWROXQJXMT-UHFFFAOYSA-N
MW483.42 g/mol
LogP-16.71
Rot. Bonds5

About disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid

disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159604301) has the molecular formula C6H18B4Na2O19 and a molecular weight of 483.42 g/mol. Its IUPAC name is disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namedisodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID159604301
Molecular FormulaC6H18B4Na2O19
Molecular Weight483.42 g/mol
Exact Mass484.06
IUPAC Namedisodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OB(O)O.OB(O)O.OB(O)O.[Na+].[Na+].[O-]B([O-])O
InChIInChI=1S/C6H8O7.3BH3O3.BHO3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;4*2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2-4H;2H;;/q;;;;-2;2*+1
InChIKeyMLWMQWROXQJXMT-UHFFFAOYSA-N
XLogP-16.71
TPSA380.55 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.42
LogP ≤ 5-16.71
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

pentasodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175539982
disodium;boric acid;3-carboxy-3,5-dihydroxy-5-oxopentanoate;chloride
CID 159592438
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
CID 173238603
CID 173238603
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;hydroxide;hydrochloride
CID 86661525
sodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;iron
CID 173003621
sodium;azane;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 173264516
sodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 174482956
silver 2-hydroxypropane-1,2,3-tricarboxylic acid
CID 11587493
hydrogen peroxide;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158473512
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463

Frequently Asked Questions

What is the IUPAC name of disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159604301) is disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.OB(O)O.OB(O)O.OB(O)O.[Na+].[Na+].[O-]B([O-])O.
What is the InChIKey of disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is MLWMQWROXQJXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.3BH3O3.BHO3.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;4*2-1(3)4;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*2-4H;2H;;/q;;;;-2;2*+1.
What are the key properties of disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid?
disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 483.42 g/mol, XLogP of -16.71, 5 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;boric acid;hydrogen borate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159604301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).