1,2-Benzenediol, 6-bromo-3-((3-bromo-4-hydroxyphenyl)methyl)-4-(hydroxymethyl)-
PubChem CID: 159086
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| Compound Synonyms | 87402-66-2, 1,2-Benzenediol, 6-bromo-3-((3-bromo-4-hydroxyphenyl)methyl)-4-(hydroxymethyl)-, AVRAINVILLEOL, CHEMBL460434, DTXSID10236333 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(hydroxymethyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C14H12Br2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAJYCHVUMIGCEE-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.042 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.138 |
| Compound Name | 1,2-Benzenediol, 6-bromo-3-((3-bromo-4-hydroxyphenyl)methyl)-4-(hydroxymethyl)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 403.908 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 401.91 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 404.05 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.651234799999999 |
| Inchi | InChI=1S/C14H12Br2O4/c15-10-4-7(1-2-12(10)18)3-9-8(6-17)5-11(16)14(20)13(9)19/h1-2,4-5,17-20H,3,6H2 |
| Smiles | C1=CC(=C(C=C1CC2=C(C(=C(C=C2CO)Br)O)O)Br)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aspidosperma Nigricans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Avrainvillea Longicaulis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Avrainvillea Nigricans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ixora Nigricans (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Mucuna Nigricans (Plant) Rel Props:Reference: