Calcium Carbonate

CAS 471-34-1  ·  CaCO₃  ·  MW 100.09 g/mol

Full record: Calcium Carbonate — Safety Data Sheet →

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3D model Calcium Carbonate, CAS 471-34-1, molecular formula CaCO₃, molar mass 100.09 g/mol
About Calcium Carbonate

Calcium Carbonate is a chemical compound registered under number CAS 471-34-1, with the molecular formula CaCO₃, and a molar mass of 100.09 g/mol.

The molecule contains 5 atoms connected by 3 chemical bonds. The full systematic IUPAC name of this compound is calcium carbonate. 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 = 63.2 Ų, 0 donors and 3 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 formulaCaCO₃
Molar mass100.09 g/mol
IUPACcalcium carbonate
SMILESC(=O)([O-])[O-].[Ca+2]
InChIKeyVTYYLEPIZMXCLO-UHFFFAOYSA-L
logP (XLogP3)—
PSA63.2 Ų
HBD / HBA0 / 3
PubChem CIDCID 10112 ↗
Scientific literature

Related literature

20 articles · 16 open access · Sources: PubMed, OpenAlex, Semantic Scholar

Filters:Export:📄 BibTeX📑 RIS📋 EndNote🔧 CSL-JSON

📈 Publication timeline (number of articles: 20)

2012: number of articles 120122016: number of articles 12019: number of articles 12022: number of articles 120222025: number of articles 42026: number of articles 122026

Bar height = number of articles in a given year. Hover over a bar to see details.

Data from PubMed (NIH NLM), OpenAlex (CC0), Semantic Scholar (AI2). AI Summary generated by Semantic Scholar TLDR. Articles marked with require paid access.

Synonyms
CALCIUM CARBONATE · 471-34-1 · Aeromatt · Calcium carbonate (1:1) · Carbonic acid calcium salt (1:1) · Calofort U · Albaglos · Aragonite · Calcicoll · Calseeds · Caltrate · Calwhite · Chemcarb · Duramite · Hydrocarb
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/10112
  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 Carbonate · 471-34-1
InChIKey
VTYYLEPIZMXCLO-UHFFFAOYSA-L
License & provenance record
Calcium Carbonate (CAS 471-34-1) →
MolGod molecule record
Calcium Carbonate →
Source data
PubChem CID 10112 ↗
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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