3,4,5-Trihydroxybenzyl methyl ether
PubChem CID: 14261265
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| Compound Synonyms | 3,4,5-trihydroxybenzyl methyl ether, SCHEMBL24614011, Q63396095 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 127.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(methoxymethyl)benzene-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C8H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAXUEWSAEFZPFJ-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -0.666 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.694 |
| Compound Name | 3,4,5-Trihydroxybenzyl methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 170.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4543168 |
| Inchi | InChI=1S/C8H10O4/c1-12-4-5-2-6(9)8(11)7(10)3-5/h2-3,9-11H,4H2,1H3 |
| Smiles | COCC1=CC(=C(C(=C1)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Litchi Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prosopis Juliflora (Plant) Rel Props:Source_db:cmaup_ingredients