Phenolic Substances with SMILES Structures and CAS Numbers

Xinyao Zhu compiled a dataset listing phenolic substances, including their names, SMILES structures, CAS numbers, molecular formulas, and molecular weights. The dataset is available as a 5.5 KB Excel file under a CC-BY-4.0 license. It was last updated on June 2, 2026.

Use Cases

• Search for chemical compounds based on CAS numbers mentioned in the description.
• Calculate molecular descriptors based on SMILES structures mentioned in the description.
• Validate molecular formulas and weights for phenolic compounds mentioned in the description.
• Build a reference list of phenolic substances for chemical database curation.

Strengths

• Dataset is small (5.5 KB), facilitating quick download and inspection.
• Includes key chemical identifiers like SMILES structures and CAS numbers.
• Released under a permissive CC-BY-4.0 license for reuse.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare, author Xinyao Zhu

Freshness

Last updated 2026-06-02 17:28:07; freshness should be verified.