Chemical substance record

Thymoquinone

490-91-5C₁₀H₁₂O₂164.204 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity. — ChEBI

Safety references

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Identity & molecular properties

Source-linked values

CAS number	490-91-5	ChEBI ↗
Molecular formula	C₁₀H₁₂O₂	ChEBI ↗
Molar mass	164.204 g/mol	ChEBI ↗
Monoisotopic mass	164.08373 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:113532	ChEBI ↗

Cross-source molecular data

PubChem

Molar mass	164.20 g/mol	PubChem ↗
Exact mass	164.083729621 Da	PubChem ↗
Computed XLogP	2	PubChem ↗
Topological polar surface area (Å²)	34.1	PubChem ↗
H-bond donors	0	PubChem ↗
H-bond acceptors	2	PubChem ↗
Rotatable bonds	1	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

thymoquinone

IUPAC name

2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

InChIKey

KEQHJBNSCLWCAE-UHFFFAOYSA-N

SMILES

CC1=CC(=O)C(C(C)C)=CC1=O

InChI

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

Names & synonyms

2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

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

Classification & relationships

ChEBI ontology

1,4-benzoquinonesChEBI parent class · 132124 ↗

ketone organic molecular entity

Roles recorded in ChEBI

antioxidantantiviral agentantidepressantantineoplastic agentadjuvantanti-inflammatory agentplant metabolitecardioprotective 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

0.00608999 mol

Uses 164.204 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 · 10 atoms

73.15%

O

Oxygen · 2 atoms

19.49%

H

Hydrogen · 12 atoms

7.37%

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

Thymoquinone blocks pSer/pThr recognition by Plk1 Polo-box domain as a phosphate mimic. ↗ACS chemical biology · 2013 Feb 15 · PMID 23135290

The synthesis and evaluation of thymoquinone analogues as anti-ovarian cancer and antimalarial agents. ↗Bioorganic & medicinal chemistry letters · 2018 Apr 15 · PMID 29519737

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:113532

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

Additional molecular descriptorsNCBI PubChem · CID 10281 · 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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