Temozolomide
An imidazotetrazine that is 3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine which is substituted at positions 3, 4, and 8 by methyl, oxo, and carboxamide groups, respectively. A prodrug for MTIC (5-(3-methyltriaz-1-en-1-yl)-1H-imidazole-4-carboxamide, formed by spontaneous hydrolysis of temozolomide in the body), it is used as an oral alkylating agent for the treatment of newly diagnosed malignant glioblastoma multiforme (concomitantly with radiotherapy) and malignant melanoma. — ChEBI
Safety documents & references
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Identity & molecular properties
Source-linked values| CAS number | 85622-93-1 | ChEBI ↗ |
| Molecular formula | C6H6N6O2 | ChEBI ↗ |
| Molar mass | 194.154 g/mol | ChEBI ↗ |
| Monoisotopic mass | 194.05522 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:72564 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 194.15 g/mol | PubChem ↗ |
| Exact mass | 194.05522346 Da | PubChem ↗ |
| Computed XLogP | -1.1 | PubChem ↗ |
| Topological polar surface area (Ų) | 106 | PubChem ↗ |
| H-bond donors | 1 | PubChem ↗ |
| H-bond acceptors | 5 | 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
Copy any identifiertemozolomide3-methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamideBPEGJWRSRHCHSN-UHFFFAOYSA-NCn1nnc2c(C(N)=O)ncn2c1=OInChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)Names & synonyms
Names are supplied by ChEBI. Trade names and related synonyms may describe a broader product context.
Classification & relationships
ChEBI ontologyRoles recorded in ChEBI
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 massUses 194.154 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsNCOHCalculated 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 associationsSources & record history
Checked 27 Sep 2026Release 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.