Benzoic acid, 2,4-dihydroxy-6-methyl-
PubChem CID: 68072
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| Compound Synonyms | Orsellinic acid, 2,4-Dihydroxy-6-methylbenzoic acid, 480-64-8, o-Orsellinic acid, Orsellic acid, Orcinolcarboxylic acid, 2,4-dihydroxy-6-methyl-benzoic acid, Benzoic acid, 2,4-dihydroxy-6-methyl-, 4,6-Dihydroxy-o-toluic acid, MFCD00210536, CHEBI:32807, 2,4-Dihydroxy-6-methylbenzenecarboxylic acid, 6-Methyl-.beta.-resorcylic acid, 11XLA0494B, Orsellinate, 4,6-Dihydroxy-2-methylbenzoic acid, 2,4-Dihydroxy-6-methyl benzoic acid, 2,4-Dihydroxy-6-methylbenzoate, 6-Methyl-beta-resorcylic acid, Orcinolcarboxylic acid, Orsellinicacid, Orsellinsaeure, UNII-11XLA0494B, Spectrum_000594, SpecPlus_000120, Spectrum2_000305, Spectrum3_001284, Spectrum4_001598, Spectrum5_000316, 6-Methyl- -resorcylic acid, BSPBio_002887, KBioGR_002216, KBioSS_001074, SPECTRUM300001, DivK1c_006216, SCHEMBL522294, SPBio_000270, CHEMBL457583, MEGxm0_000096, O-ORSELLINIC ACID [MI], KBio1_001160, KBio2_001074, KBio2_003642, KBio2_006210, KBio3_002107, DTXSID20197385, HY-N3126, .beta.-Resorcylic acid, 6-methyl-, BBL103122, BDBM50104645, CCG-38582, LMPK13010001, STL556932, AKOS000349074, AB92942, FO67708, SDCCGMLS-0066472.P001, NCGC00095565-01, NCGC00095565-02, DA-56464, DS-17030, SY110288, CS-0023315, NS00031754, C01839, 6-Methyl--resorcylic acid, Orcinolcarboxylic acid, Q414421, SR-05000002400, SR-05000002400-1, 610-404-4, 6X7 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 180.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, P08684, Q9Y6L6, Q9NPD5, P27695, P10253 |
| Iupac Name | 2,4-dihydroxy-6-methylbenzoic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT109 |
| Xlogp | 1.7 |
| Molecular Formula | C8H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMKYESDOVDKZKV-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -1.817 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.919 |
| Compound Name | Benzoic acid, 2,4-dihydroxy-6-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2260175999999996 |
| Inchi | InChI=1S/C8H8O4/c1-4-2-5(9)3-6(10)7(4)8(11)12/h2-3,9-10H,1H3,(H,11,12) |
| Smiles | CC1=CC(=CC(=C1C(=O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenanthera Pavonina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anemone Begoniifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Astragalus Pectinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coffea Pseudozanguebariae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Fleischmannia Hymenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pilosella Officinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Roystonea Regia (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Solanum Coccineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Thalictrum Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Usnea Longissima (Plant) Rel Props:Source_db:npass_chem_all