3-Bromo-4,5-dihydroxylbenzyl methyl ether
PubChem CID: 44584366
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL448283, 3-bromo-4,5-dihydroxylbenzyl methyl ether |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 142.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-bromo-5-(methoxymethyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C8H9BrO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WNRMLKGLNSWHRX-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.686 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.605 |
| Compound Name | 3-Bromo-4,5-dihydroxylbenzyl methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 231.974 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 231.974 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 233.06 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4994782 |
| Inchi | InChI=1S/C8H9BrO3/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,10-11H,4H2,1H3 |
| Smiles | COCC1=CC(=C(C(=C1)Br)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Caespititium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rudbeckia Laciniata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all