| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 13 | Yes |
Popular Name: Theobromine Theobromine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 34428-50-7 , 34607-00-6 , 83-67-0 , [83-67-0]
1H-purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
2,6-Dihydroxy-3,7-dimethyl-purine
2,6-Dihydroxy-3,7-dimethylpurine
3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione; 3,7-dimethylpurine-2,6-dione; Theobromin; theobromine
3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
3,7-Dimethylxanthine, Diurobromine, Santheose, Teobromin, Theosalvose, Theostene
3,7-Dimethylxanthine-[13C4,15N3] (Theobromine)
3,7-dimethylxanthine; 3-7-DIMETHYLXANTHINE; theobromine
3,7-Dimethylxanthine; 83-67-0; C07480; Theobromine
83-67-0; Prestwick_1054; Theobromine
CHEBI:39914; CHEBI:9521; CHEBI:26939
NF); Theobromine Calcium Salicylate (MI
NF); Theobromine Sodium Acetate (MI
NF); Theophylline Sodium Acetate (MI
NF); Theosalicin (JAN); Theobromine Sodium Salicylate (JAN
Teobromin; 2,6-Dihydroxy-3,7-dimethyl-purine; 3,7-Dimethyl-xanthine; Diurobromine; Theobromine
Teobromin;2,6-Dihydroxy-3,7-dimethyl-purine;3,7-Dimethyl-xanthine;Diurobromine;Theobromine
Theobromine (3,7-Dimethylxanthine)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.95 | 2.75 | -11.27 | 1 | 6 | 0 | 73 | 180.167 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 0.649 | Bitter DB |
| Mp [°C] | 290 - 295 | Acros Organics |
| Melting_Point | 345-350? | Alfa-Aesar |
| Melting_Point | 345-350° | Alfa-Aesar |
| purity | 9.500000000000000e+001 | Enamine Building Blocks |
| ALOGPS_SOLUBILITY | 9.74e+00 g/l | DrugBank-approved |
| purity | 95 | Enamine Building Blocks |
| Purity | 99% | APIChem |
| UniProt Database Links | ANMT_RUTGR; CCS1_COFAR; CTS2_COFAR; DXMT1_COFAR; DXMT1_COFCA; MXMT1_COFAR; MXMT2_COFAR; NDMA_PSEPU; NDMB_PSEPU; TCS1_CAMSI; TCS2_CAMSI | ChEBI |
| Target | Choline O-acetyltransferase(P28329) | Herbal Ingredients Targets |
| therap | diuretic, bronchodilator, cardiotonic | MicroSource Spectrum |
| Patent Database Links | EP1304046; EP1693057; EP1707200; EP1707207; EP1849481; GB2185376; GB2284761; US2003211184; US2003229083; US2004059120; US2004224906; US2005089584; US2005096331; US2005113368; US2005148067; US2005276870; US2006269633; US2007185213; US2007196467; US20072072 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H362: May cause harm to breast-fed children | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P308 + P313: IF exposed or concerned: Get medical attention/advice | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R64: May cause harm to breastfed babies. | Acros Organics |
| PUBCHEM_PATENT_ID | US5728686 | IBM Patent Data |
| Therapy | Weak adenosine receptor antagonist; weak phosphodiesterase | SMDC Pharmakon |
| Hazard | XN: Harmful | Acros Organics |
No pre-computed analogs available. Try a structural similarity search.