Azathioprine
A thiopurine that is 6-mercaptopurine in which the mercapto hydrogen is replaced by a 1-methyl-4-nitroimidazol-5-yl group. It is a prodrug for mercaptopurine and is used as an immunosuppressant, prescribed for the treatment of inflammatory conditions and after organ transplantation and also for treatment of Crohn's didease and MS. — ChEBI
Safety documents & references
1 indexed referencesFind a product-specific SDS
Safety guides and government classification records are not a manufacturer’s SDS. Match supplier, product number, concentration, physical form, region and revision before using a document.
Identity & molecular properties
Source-linked values| CAS number | 446-86-6 | ChEBI ↗ |
| Molecular formula | C9H7N7O2S | ChEBI ↗ |
| Molar mass | 277.269 g/mol | ChEBI ↗ |
| Monoisotopic mass | 277.03819 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:2948 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 277.27 g/mol | PubChem ↗ |
| Exact mass | 277.03819367 Da | PubChem ↗ |
| Computed XLogP | 0.1 | PubChem ↗ |
| Topological polar surface area (Ų) | 143 | PubChem ↗ |
| H-bond donors | 1 | PubChem ↗ |
| H-bond acceptors | 7 | PubChem ↗ |
| Rotatable bonds | 2 | 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 identifierazathioprine6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purineLMEKQMALGUDUQG-UHFFFAOYSA-NCn1cnc([N+](=O)[O-])c1Sc1ncnc2ncnc12InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13)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.
Safety classification · Japan
NITE / Japanese governmentAzathioprine · 21A3726
| Endpoint | Reported classification |
|---|---|
| Acute toxicity （Oral） | Category 4 |
| Skin sensitization | Category 1 |
| Germ cell mutagenicity | Category 1B |
| Carcinogenicity | Category 1A |
| Reproductive toxicity | Category 1A |
| Specific target organ toxicity - Single exposure | Category 1 (bone marrow) |
Selected source-reported endpoints. Other endpoints, rationales and conditions remain in the original classification. Missing or unlisted information does not mean non-hazardous. This is not a global classification or transport decision.
Read the original NITE classificationMass ↔ amount of substance
Calculated from sourced massUses 277.269 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCNSOHCalculated 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.