Chemical substance record

Toxoflavin

84-82-2C₇H₇N₅O₂193.166 g/mol

Organic/Inorganic Small MoleculeChEBI source record

A pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. — ChEBI

Safety references

Safety documents & references

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Identity & molecular properties

Source-linked values

CAS number	84-82-2	ChEBI ↗
Molecular formula	C₇H₇N₅O₂	ChEBI ↗
Molar mass	193.166 g/mol	ChEBI ↗
Monoisotopic mass	193.05997 Da	ChEBI ↗
Formal charge	0	ChEBI ↗
ChEBI identifier	CHEBI:80729	ChEBI ↗

Names & structural identifiers

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Source preferred name

toxoflavin

IUPAC name

1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

InChIKey

SLGRAIAQIAUZAQ-UHFFFAOYSA-N

SMILES

Cn1ncnc2c(=O)n(C)c(=O)nc1-2

InChI

InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3

Names & synonyms

1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

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

Classification & relationships

ChEBI ontology

pyrimidotriazineChEBI parent class · 131697 ↗carbonyl compoundChEBI parent class · 36586 ↗

organic heterocyclic compound organic molecular entity

Roles recorded in ChEBI

toxinantibacterial agentantineoplastic agentapoptosis inducervirulence factorbacterial metaboliteWnt signalling inhibitor

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

0.00517689 mol

Uses 193.166 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 · 7 atoms

43.53%

N

Nitrogen · 5 atoms

36.26%

O

Oxygen · 2 atoms

16.57%

H

Hydrogen · 7 atoms

3.65%

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

Small-molecule antagonists of the oncogenic Tcf/beta-catenin protein complex. ↗Cancer cell · 2004 Jan · PMID 14749129

Small molecule antagonists of Tcf4/beta-catenin complex inhibit the growth of HCC cells in vitro and in vivo. ↗International journal of cancer · 2010 May 15 · PMID 19662654

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Sources & record history

Checked 27 Sep 2026

Identity, formula, mass, synonyms & ontologyEMBL-EBI ChEBI · CHEBI:80729

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

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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