3,5-Dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol
PubChem CID: 11455391
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| Compound Synonyms | 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol, 2MeO,6'OH-BDE68, CHEMBL454696, SCHEMBL14385352, 3,5-dibromo-2-(3',5'-dibromo-2'-methoxyphenoxy)phenol, 3,4',5,6'-Tetrabromo-2,2'-oxydiphenol 1'-methyl ether |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | KMQWWGLIGSFYAT-UHFFFAOYSA-N |
| Fcsp3 | 0.0769230769230769 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | 3,5-Dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 531.717 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.721 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 531.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5-dibromo-2-(3,5-dibromo-2-methoxyphenoxy)phenol |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -7.056183999999999 |
| Inchi | InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3 |
| Smiles | COC1=C(C=C(C=C1Br)Br)OC2=C(C=C(C=C2Br)Br)O |
| Xlogp | 5.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C13H8Br4O3 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients