WHC is still in active development. Read this to understand our approach.
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theobromine

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Theobromine

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Theobromine

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Theobromine

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Theobromine

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Data

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)

Synonyms: 83-67-0,NCGC00024123-06,1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI),PDSP2_001001,Teobromina,NSC5039,AB00052141_12,SR-01000000069-2, Theobromin,37T,Theobromine [INN:BAN:NF],FT-0660435,HMS1570P09,EU-0101187,Spectrum5_001387,5-26-13-00553 (Beilstein),SR-01000000069-7,3,3.7-Dimethylxanthin,THEOBROMINE [VANDF],Theobromine solution, 100 mug/mL in methanol, ampule of 1 mL, certified reference material,5-26-13-00553 (Beilstein Handbook Reference),Xantheose,NCGC00016023-03,3,7-dimethyl-1,3,7-trihydropurine-2,6-dione, 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione,3,7-dimethylpurine-2,6-dione,NCGC00016023-04,s2368,KBio1_000611,NCGC00024123-05,THEOBROMINE [MI], CCRIS 2350,KBio2_000433,BRD-K34888156-001-08-8,NCGC00016023-18,CEC63CCA-3B4B-4F4F-92C1-1789DF3C880A,Theostene,NCGC00179030-01,THEOBROMINE [HSDB],SY048379,DSSTox_RID_78030,Spectrum_000053,BSPBio_000947,SPECTRUM1500649,AKOS000121558,CAS-83-67-0,NCGC00016023-09,NCGC00179030-02,BPBio1_001043,THEOBROMINE [EP IMPURITY],1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-,T 4500,SR-01000000069-9,DTXSID9026132,3,7-Dimethylpurine-2,6-dione,3,7-Dimethylxanthine,Santheose,KBioSS_000433,Tox21_300016,NCGC00016023-17,AC-34381, 2,6-Dihydroxy-3,7-dimethylpurine,Theobrominum,Thesal, HSDB 7332,Tox21_501187,1H-Purine-2, 3,7-dihydro-3,7-dimethyl-,7-Dimethylxanthine,SC 15090,BSPBio_001758,NCGC00016023-05,Lopac0_001187,Theosalvose, Theobromine (natural), 3,7-dimethylpurine-2,6-dione,DSSTox_CID_6132,OBD445WZ5P,Thesodate,SMR000058357,SR-01000000069,HMS3263N15,Q-100848,theobromine,BDBM50014260, Teobromin,EINECS 201-494-2,N1573,SR-01000000069-10,Prestwick3_000874,CHEMBL1114,Prestwick_1054,AC-11381,3,7-dimethyl-1H-purine-2,6-dione, Theostene,THEOBROMINE [MART.],IDI1_000611, 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-,NSC 5039,Prestwick0_000874,SDCCGMLS-0002875.P003,DivK1c_000611,SBI-0051154.P003,CAFFEINE MONOHYDRATE IMPURITY D [EP IMPURITY],Theobromine, analytical standard,CHEBI:28946,2,6-Dihydroxy-3,7-dimethylpurine,UNII-OBD445WZ5P, Xanthine, 3,7-dimethyl-,NINDS_000611,Prestwick1_000874,DSSTox_GSID_26132,THEOBROMINUM [HPUS],THEOBROMINE [FHFI],HY-N0138,NCGC00016023-02,NCGC00024123-07, SC 15090,7-Dimethylxanthin,519-41-5,KBioGR_000666,Theobromine (natural),SC-15090,PMID28870136-Compound-50, 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione,KBio2_005569, UNII-OBD445WZ5P,SPBio_001049,FEMA No. 3591,3,7-dimethylxanthin, Thesodate,HMS2097P09,HMS2092G04,Cocoa Theobromine,HMS3714P09,D71206, Diurobromine,AB00052141, Thesal,HSDB 7332,3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #,CS-7972,Z56347209,EN300-16609,NCGC00016023-14, Theosalvose,NCGC00016023-07,THEOBROMINE [WHO-DD],Tox21_110284_1,HMS1921O13,NCGC00024123-04,Teobromin,Q206844,Theobromine, Pharmaceutical Secondary Standard; Certified Reference Material,NCGC00016023-12,AS-13904,Theobromine;,MLS000028407,NCGC00261872-01,3,7-DIMETHYLXANTHINE; 3,7-DIMETHYLPURINE-2,6-DIONE,NCGC00016023-08,NCGC00016023-01, FEMA No. 3591,HMS501O13,MFCD00022830,Xanthine, 3,7-dimethyl-,NCGC00016023-11,SDCCGSBI-0051154.P004,NCGC00024123-03,Tox21_110284,C07480,PENTOXIFYLLINE IMPURITY A [EP IMPURITY],Spectrum4_000403,Theobromine(20%),Pharmakon1600-01500649, BRN 0016464,YAPQBXQYLJRXSA-UHFFFAOYSA-, 3,7-Dimethylxanthine,CCG-40078,Prestwick2_000874,Theobromine,3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione,KBio3_001258,NSC757407,SPBio_002868,3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, Santheose,STL419465,SR-01000000069-8, NSC 5039,3,7-Dimethyl-1H-purine-2,6(3H,7H)-dione,BRN 0016464,DB01412,Spectrum2_000985, 83-67-0,NCGC00253943-01,Diurobromine,3, 7-Dimethylxanthine,3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione,NCGC00016023-15,NCGC00024123-08,NCGC00016023-10,NSC-5039,NCGC00016023-26,WLN: T56 BN DN FNVMVJ B1 F1,BBL034679,Theobromine 0.1 mg/ml in Methanol,Theobromin,T0178,THEOBROMINE [INCI],FT-0675138, 2,6-Dihydroxy-3,7-dimethyl-purine,Lopac-T-4500,Spectrum3_000279,KBio2_003001,CCRIS 2350,LP01187,NCGC00016023-06, 7-Dimethylxanthine,Theobromine, >=98.0% (HPLC),PDSP1_001017,2,6-Dihydroxy-3,7-dimethyl-purine,SR-01000000069-4,SCHEMBL3184,ZINC2151,NCGC00016023-13,NSC-757407,THEOBROMINE [IARC],Theobromine, European Pharmacopoeia (EP) Reference Standard,Theobromine (3,7-Dimethylxanthine),Theobromine, >=98.0%

Estimated data

Solubility: -1.34 (log(S) in mol/L prediction using SolTranNet)

Addictivity Prediction: 34.8% (prediction based on www.mdpi.com)

Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.