Theobromine
A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. — 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 | 83-67-0 | ChEBI ↗ |
| Molecular formula | C7H8N4O2 | ChEBI ↗ |
| Molar mass | 180.167 g/mol | ChEBI ↗ |
| Monoisotopic mass | 180.06473 Da | ChEBI ↗ |
| Formal charge | 0 | ChEBI ↗ |
| ChEBI identifier | CHEBI:28946 | ChEBI ↗ |
Cross-source molecular data
PubChem| Molar mass | 180.16 g/mol | PubChem ↗ |
| Exact mass | 180.06472551 Da | PubChem ↗ |
| Computed XLogP | -0.8 | PubChem ↗ |
| Topological polar surface area (Ų) | 67.2 | PubChem ↗ |
| H-bond donors | 1 | PubChem ↗ |
| H-bond acceptors | 3 | 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
Copy any identifiertheobromine3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dioneYAPQBXQYLJRXSA-UHFFFAOYSA-NCn1cnc2c1c(=O)nc(=O)n2CInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)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 governmentTheobromine; 2,6-Dihydroxy-3,7-dimethylpurine · 22A4081
| Endpoint | Reported classification |
|---|---|
| Acute toxicity （Oral） | Category 4 |
| Germ cell mutagenicity | Category 2 |
| Reproductive toxicity | Category 1B |
| Specific target organ toxicity - Single exposure | Category 1 (thymus) |
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 180.167 g/mol from ChEBI. Assumes the substance described by this record; no purity or concentration correction is applied.
Elemental composition
Theoretical mass fractionsCNOHCalculated 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.