Chemical substance record

Purpurogallin

569-77-7C₁₁H₈O₅220.18 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	569-77-7	ChEBI ↗
Molecular formula	C₁₁H₈O₅	ChEBI ↗
Molar mass	220.18 g/mol	ChEBI ↗
Monoisotopic mass	220.03717 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:8647	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	220.18 g/mol	PubChem ↗
Exact mass	220.03717335 Da	PubChem ↗
Computed XLogP	0.5	PubChem ↗
Topological polar surface area (Å²)	98	PubChem ↗
H-bond donors	4	PubChem ↗
H-bond acceptors	5	PubChem ↗
Rotatable bonds	0	PubChem ↗

PubChem computed values are shown separately from the ChEBI record. An exact InChIKey match was used to connect the records. Molecular descriptors do not describe a supplied product’s purity, particle size or performance.

Names & structural identifiers

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Source preferred name

purpurogallin

IUPAC name

2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

InChIKey

WDGFFVCWBZVLCE-UHFFFAOYSA-N

SMILES

O=c1c(O)cccc2cc(O)c(O)c(O)c12

InChI

InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

Names & synonyms

2,3,4,6-tetrahydroxy-5H-benzo[7]annulen-5-one

Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.

Classification & relationships

ChEBI ontology

tetrolChEBI parent class · 33573 ↗phenolsChEBI parent class · 33853 ↗cyclic ketoneChEBI parent class · 3992 ↗

ketone phenols organic molecular entity

Roles recorded in ChEBI

antioxidantantibacterial agentEC 1.17.3.2 (xanthine oxidase) inhibitorprotective agent

Database role annotations describe reported biological or chemical roles; they are not product approvals or recommendations for use.

Mass ↔ amount of substance

Calculated from sourced mass

Amount

Input unit

Equivalent amount

0.00454174 mol

Uses 220.18 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.

Elemental composition

Theoretical mass fractions

C

Carbon · 11 atoms

60.01%

O

Oxygen · 5 atoms

36.33%

H

Hydrogen · 8 atoms

3.66%

Calculated theoretical mass fractions from the reported formula and PubChem periodic-table atomic masses. These are not assay or purity results.

Research & patent references

Selected source associations

Purpurogallin--a natural and effective hepatoprotector in vitro and in vivo. ↗Biochemistry and cell biology = Biochimie et biologie cellulaire · 1991 Oct-Nov · PMID 1799443

Purpurogallin. ↗Journal of the Chemical Society · 1948 Jul · PMID 18878807

US2770545 · Patent reference ↗Patent cross-reference supplied by ChEBI. Association alone does not establish claim scope.

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:8647

Release 255, 9 September 2026. ChEBI three-star (manually annotated) source entry. View original record ↗ · CC BY 4.0

Additional molecular descriptorsNCBI PubChem · CID 5281571 · retrieved 2026-09-27

PubCAS formats source data, connects references and computes explicitly labelled conversions. CAS cross-references are supplied by ChEBI; they do not constitute CAS verification or endorsement.

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