Methyl 2,4,6-trihydroxybenzoate
PubChem CID: 76600
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| Compound Synonyms | Methyl 2,4,6-trihydroxybenzoate, 3147-39-5, 2,4,6-Trihydroxybenzoic acid methyl ester, Benzoic acid, 2,4,6-trihydroxy-, methyl ester, PFR9ME6WAG, EINECS 221-566-7, DTXSID3062867, MFCD00013969, UNII-PFR9ME6WAG, SCHEMBL725269, DTXCID2038368, CHEBI:173882, AKOS006229812, FT71374, HY-W144096, AS-60753, DB-048045, CS-0206108, NS00029105, F83010, Q63391904, 221-566-7 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,4,6-trihydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Molecular Formula | C8H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQDIJIAUYXOCGX-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -2.138 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 1.409 |
| Synonyms | Methyl 2,4,6-trihydroxybenzoic acid, 2,4,6-Trihydroxybenzoic acid methyl ester, Benzoic acid, 2,4,6-trihydroxy-, methyl ester |
| Compound Name | Methyl 2,4,6-trihydroxybenzoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 184.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.9850498615384615 |
| Inchi | InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 |
| Smiles | COC(=O)C1=C(C=C(C=C1O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Hydroxybenzoic acid derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Casuarina Equisetifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cotinus Coggygria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euphorbia Jolkinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Pekinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Koelreuteria Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Paeonia Emodi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rhus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Rosa Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all