Theobromine

• Formula: C₇H₈N₄O₂

• MW: 180.17

• SMILES String: Cn1cnc2n(C)c(=O)[nH]c(=O)c12

• Synonyms: 1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI); 2,6-Dihydroxy-3,7-dimethyl-purine; 3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione; 3,7-dimethylxanthine; 5-26-13-00553 (Beilstein); BRN 0016464; diurobromine; santheose; sc 15090; teobromin; theosalvose; theostene; thesal; thesodate; Xanthine, 3,7-dimethyl-

• CAS Reg. 83-67-0

• PubChem Substance Entry

• National Toxicology Program

• EAWAG-BBD reactions whose product is Theobromine
  • Caffeine -----> Theobromine (reacID# r1247)

• EAWAG-BBD reactions whose substrate is Theobromine
  • Theobromine -----> 3,7-Dimethyluric acid (reacID# r1250)
  • Theobromine -----> 3-Methylxanthine (reacID# r1319)
  • Theobromine -----> 7-Methylxanthine (reacID# r1248)

Page Author(s): Stephan M. Cameron
November 08, 2013 Contact Us

This is the EAWAG-BBD compound, compID# c1095.
It was generated on February 17, 2026 2:42:12 PM CST.

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