Ulexite

CAS 1319-33-1  ·  NaCaB5O9·8H2O  ·  MW 405.3 g/mol

Full record: Ulexite — Safety Data Sheet →

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3D model Ulexite, CAS 1319-33-1, molecular formula NaCaB5O9·8H2O, molar mass 405.3 g/mol
About Ulexite

Ulexite is a chemical compound registered under number CAS 1319-33-1, with the molecular formula NaCaB5O9·8H2O, and a molar mass of 405.3 g/mol.

The molecule contains 40 atoms connected by 31 chemical bonds. The full systematic IUPAC name of this compound is calcium;sodium;dioxido-[(7-oxido-2,4,6,8,9-pentaoxa-1,3,5,7-tetraborabicyclo[3.3.1]nonan-3-yl)oxy]borane;octahydrate. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, polar surface area PSA = 133 Ų, 8 donors and 17 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The interactive 3D model and the viewer images are protected by copyright (© MolGod.org) — terms of use: molgod.org/copyright/.

Physicochemical properties
Molecular formulaNaCaB5O9·8H2O
Molar mass405.3 g/mol
IUPACcalcium;sodium;dioxido-[(7-oxido-2,4,6,8,9-pentaoxa-1,3,5,7-tetraborabicyclo[3.3.1]nonan-3-yl)oxy]borane;octahydrate
SMILESB1(OB2OB(O1)OB(O2)OB([O-])[O-])[O-].O.O.O.O.O.O.O.O.[Na+].[Ca+2]
InChIKeyRNCQTUQXZQSENY-UHFFFAOYSA-N
logP (XLogP3)—
PSA133 Ų
HBD / HBA8 / 17
PubChem CIDCID 102600792 ↗
GHS safety

Signal word: Danger

GHS08
GHS08

H360 — May damage fertility or the unborn child

Scientific literature

Brak articles naukowych dla CAS 1319-33-1 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Ulexite · Boronatrocalcite · RefChem:900982 · 1319-33-1 · SCHEMBL19971743 · RNCQTUQXZQSENY-UHFFFAOYSA-N · Ulexite (CaNaH12(BO3)5.2H2O)
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors
ILLUSTRATIVE FRAGMENT ARRANGEMENT — relative positions are not structural data

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94+UFF force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

This substance consists of 11 separate components (for example ions). Each component was computed separately; they are arranged radially around a layout anchor for visualisation only (at least 3.0 Å apart). Their relative positions are not a crystal structure, coordination geometry, ionic contacts or any experimentally determined arrangement.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Rappe AK, Casewit CJ, Colwell KS, Goddard WA III, Skiff WM. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc. 1992, 114, 10024-10035. doi:10.1021/ja00051a040
  7. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  8. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/102600792
  9. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Model
Ulexite · 1319-33-1
InChIKey
RNCQTUQXZQSENY-UHFFFAOYSA-N
License & provenance record
Ulexite (CAS 1319-33-1) →
MolGod molecule record
Ulexite →
Source data
PubChem CID 102600792 ↗
Model information
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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