2,6-Dimethoxybenzoic Acid
PubChem CID: 15109
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| Compound Synonyms | 2,6-DIMETHOXYBENZOIC ACID, 1466-76-8, Benzoic acid, 2,6-dimethoxy-, 2,6-dimethoxy-benzoic acid, MFCD00002437, NSC 28591, EINECS 215-985-4, G6B3P1LO43, DTXSID4046999, NSC-28591, CHEMBL488609, DTXCID2026999, CHEBI:89493, 2,6-Dimethoxybenzoicacid, UNII-G6B3P1LO43, NSC28591, Benzoic acid,6-dimethoxy-, Benzoic acid, 2,6dimethoxy, SCHEMBL149926, 2,6-Dimethoxybenzoic acid, 98%, Tox21_301998, BBL019844, BDBM50336492, s6323, STL254426, AKOS000119532, AC-2484, NCGC00256127-01, AS-12084, HY-76504, PD065269, SY001616, CAS-1466-76-8, DB-042854, CS-0000047, D1959, NS00021669, EN300-18337, AE-562/41973422, Q27161685, Z57915361, F2191-0137, 2,6-Dimethoxybenzoic acid, Vetec(TM) reagent grade, 98%, 215-985-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COcccccc6C=O)O)))OC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00915, P00918, Q16790, O43570, Q9ULX7, P43166 |
| Iupac Name | 2,6-dimethoxybenzoic acid |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT947, NPT233, NPT948, NPT949, NPT954, NPT955 |
| Xlogp | 0.7 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBIZFBDREVRUHY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.469 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.507 |
| Synonyms | 2,6-Dimethoxybenzoate, 26-Dimethoxybenzoic acid, 26-Dimethoxybenzoate, 2,6-Dimethoxy-benzoic acid, 2,6-dimethoxybenzoic acid |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cOC |
| Compound Name | 2,6-Dimethoxybenzoic Acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.5288234615384615 |
| Inchi | InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) |
| Smiles | COC1=C(C(=CC=C1)OC)C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | O-methoxybenzoic acids and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Curculigo Orchioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Molineria Capitulata (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Molineria Latifolia (Plant) Rel Props:Reference:ISBN:9788185042114