Credits and sources
The Molecule Gallery shows molecules and crystals as ball-and-stick models. Most 3D shapes are the conformers PubChem computes for each compound; the rest are built from measured bond lengths and angles, drawn flat from PubChem's 2D records, or generated from each crystal's unit cell, and the screen says which. Every caption was written for this screen and checked against the sources listed beside it.
Each molecule's classification comes from ChEBI, the chemistry ontology PubChem uses: what it is (its structure classes) and what it does (its roles). The ChEBI entry for each molecule is the one whose InChIKey matches PubChem's record, unless the table says otherwise. ChEBI's definitions are quoted as ChEBI gives them, with its spelling made American and its markup made plain text.
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Data sources
NIST Standard Reference Data
Two Standard Reference Data products of NIST, the U.S. National Institute of Standards and Technology, which NIST publishes under copyright, are sources for this screen. They are cited here as NIST asks.
- NIST Computational Chemistry Comparison and Benchmark Database (CCCBDB, SRD 101). The gas-phase experimental bond lengths and angles behind the models marked “Built from measured geometry”, except the metal complexes, which use Greenwood and Earnshaw's Chemistry of the Elements (2nd ed.); the table notes any idealized shape.
NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, Release 22, May 2022, Editor: Russell D. Johnson III, http://cccbdb.nist.gov/, DOI: 10.18434/T47C7Z
NIST Standard Reference Data (SRD); ©Copyright 2015 by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
- NIST Chemistry WebBook (SRD 69). One of the sources the corannulene caption was checked against. Retrieved 30 September 2026.
P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899, https://doi.org/10.18434/T4D303, (retrieved September 30, 2026).
NIST Standard Reference Data (SRD); ©Copyright 2026 by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Copyright protection on this compilation of data has been secured by the Secretary of the U.S. Department of Commerce on behalf of the United States in the United States and all countries that are parties to the Universal Copyright Convention, pursuant to Section 290(e) of Title 15 of the United States Code.
NIST is named here as a source, nothing more: naming it does not mean that NIST endorses or certifies this screen or anything on it.
Molecules
| # | Molecule | Formula | Model | PubChem | ChEBI | Caption checked against |
|---|
Browse classes from ChEBI
The classes the screen can be browsed by: a molecule is in a structure class when ChEBI files it under that class at any depth, and has a role when ChEBI gives it that role or a narrower one.
| Class | ChEBI name | ChEBI ID | Molecules |
|---|
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