Calcium borate

CAS 1318-33-8  ·  B4CaO7  ·  MW 195.3 g/mol

Full record: Calcium borate — Safety Data Sheet →

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3D model Calcium borate, CAS 1318-33-8, molecular formula B4CaO7, molar mass 195.3 g/mol
About Calcium borate

Calcium borate is a chemical compound registered under number CAS 1318-33-8, with the molecular formula B4CaO7, and a molar mass of 195.3 g/mol.

The molecule contains 12 atoms connected by 12 chemical bonds. The full systematic IUPAC name of this compound is calcium 3,7-dioxido-2,4,6,8,9-pentaoxa-1,3,5,7-tetraborabicyclo[3.3.1]nonane. 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 = 92.3 Ų, 0 donors and 7 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 formulaB4CaO7
Molar mass195.3 g/mol
IUPACcalcium 3,7-dioxido-2,4,6,8,9-pentaoxa-1,3,5,7-tetraborabicyclo[3.3.1]nonane
SMILESB1(OB2OB(OB(O1)O2)[O-])[O-].[Ca+2]
InChIKeyIKRMZAOEXULJQX-UHFFFAOYSA-N
logP (XLogP3)—
PSA92.3 Ų
HBD / HBA0 / 7
PubChem CIDCID 56589698 ↗
GHS safety

Signal word: Warning

GHS08
GHS08
Scientific literature

Brak articles naukowych dla CAS 1318-33-8 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Boron calcium oxide · PORTABOR A 13 · 80UKT9A6QU · RefChem:573412 · 817-854-2 · Calcium borate · CALCIUM PYROBORATE · CALCIUM BORATE [MI] · SCHEMBL716360 · CALCIUM BORATE (UNDEFINED) · Colemanite (CaH(BO2)3.2H2O) · 1318-33-8
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, 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 2 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. 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
  5. 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
  6. 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/56589698
  7. 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
Calcium borate · 1318-33-8
InChIKey
IKRMZAOEXULJQX-UHFFFAOYSA-N
License & provenance record
Calcium borate (CAS 1318-33-8) →
MolGod molecule record
Calcium borate →
Source data
PubChem CID 56589698 ↗
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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