1.0 2016-05-19 02:28:39 UTC 2026-05-14 17:00:13 UTC THEOBROMINE SmallMolecule THEOBROMINE (C7H8N4O2) is an organic compound with an average molecular weight of 180.16 g/mol. THEOBROMINE belongs to the purines and purine derivatives, a subclass of imidazopyrimidines within the organic compounds. It acts as a biological antioxidant (PMC7570315) and a biological diuretic (PMC11591253). In industrial applications, it is utilized as a deodorizer, a softener and conditioner, and a flavouring and nutrient. The compound is recorded as being found in or released from 43 sources across several sectors. These include electrical and electronic equipment, such as cell phones, capacitors, batteries, printed circuit boards, and wires and cables. It is present in food, food processing and cookware, including food packaging, brew kettles, food preservation, the preparation of malt, and fermentation processes for beer. Other sources include household cleaning and consumer products, such as cigar cigarettes, pipe accessories, non electric simulated smoking devices, other smoking requisites, and perfumes within detergents and soaps. Additionally, it is found in synthetic textiles, carpets and rugs, indoor air, and medical devices. Recorded exposure routes include oral, inhalation, and touch. At the molecular level, THEOBROMINE interacts with four recorded protein targets. It functions as an antagonist or inhibitor of the 3',5'-cyclic-AMP phosphodiesterase 4B (PDE4B), 5'-nucleotidase (NT5E), adenosine receptor A1 (ADORA1), and adenosine receptor A2a (ADORA2A). PFAS Phytotoxin 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione C7H8N4O2 180.164 180.06472552 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione theobromine 83-67-0 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Xanthines 6-oxopurines Alkaloids and derivatives Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Lactams N-substituted imidazoles Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyrimidones Ureas Vinylogous amides 6-oxopurine Alkaloid or derivatives Aromatic heteropolycyclic compound Azacycle Azole Heteroaromatic compound Hydrocarbon derivative Imidazole Lactam N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Purinone Pyrimidine Pyrimidone Urea Vinylogous amide Xanthine Aromatic heteropolycyclic compounds Purine alkaloids a small molecule dimethylxanthine Detected and Not Quantified Caffeine Metabolism SMP0000028 logp -0.77 logp -0.78 ALOGPS logs -1.37 ALOGPS solubility 7.76e+00 g/l ALOGPS logp -0.77 ChemAxon pka_strongest_acidic 9.28 ChemAxon pka_strongest_basic -0.91 ChemAxon iupac 3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione ChemAxon average_mass 180.164 ChemAxon mono_mass 180.06472552 ChemAxon smiles CN1C=NC2=C1C(=O)NC(=O)N2C ChemAxon formula C7H8N4O2 ChemAxon inchi InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) ChemAxon inchikey YAPQBXQYLJRXSA-UHFFFAOYSA-N ChemAxon polar_surface_area 67.23 ChemAxon refractivity 44.93 ChemAxon polarizability 16.85 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72233a67d0> DB01412 5429 5236 BE0000013 BE0000924 BE0000487 BE0001096