Methyl 2,4-Dihydroxybenzoate
PubChem CID: 16523
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| Compound Synonyms | METHYL 2,4-DIHYDROXYBENZOATE, 2150-47-2, 2,4-Dihydroxybenzoic acid methyl ester, Benzoic acid, 2,4-dihydroxy-, methyl ester, Methyl beta-resorcylate, Methyl-2,4-dihydroxybenzoate, MFCD00002276, .beta.-Resorcylic acid, methyl ester, Methyl .beta.-resorcylate, XE68BU3OYJ, methyl b-resorcylate, ORISTAR MDHB24, EINECS 218-428-3, AI3-31503, CHEMBL486026, DTXSID2022177, methyl 2,4-bis(oxidanyl)benzoate, 2,4-Dihydroxy-benzoic acid methyl ester, beta-Resorcylic Acid Methyl Ester, Methyl benzoate, 2,4-dihydroxy-, 2,4-Dihydroxybenzoic Acid Methyl Ester, Methyl 2,4-Dihydroxybenzoate, beta-Resorcylic Acid Methyl Ester, , UNII-XE68BU3OYJ, Methyl 4-hydroxysalicylate, methyl 2,4 dihydroxybenzoate, SCHEMBL382883, methyl 2,4-dihydroxy-benzoate, DTXCID302177, beta-Resorcylic acid, methyl ester, BBL036382, BDBM50428378, CK2219, Methyl 2,4-dihydroxybenzoate, 97%, STL194098, AKOS000271195, AC-8707, CS-W010792, FM70757, HY-W010076, AC-11617, DS-15488, SY015923, DB-045603, M1796, METHYL 2,4-DIHYDROXYBENZOATE [INCI], NS00026885, EN300-109864, AH-034/32464017, Q27293803, Z25218921, F1982-0001, InChI=1/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H, 218-428-3, HF9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | COC=O)cccccc6O)))O |
| Heavy Atom Count | 12.0 |
| 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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q9ULX7, O43570, Q16790, P43166, P00918, P00915 |
| Iupac Name | methyl 2,4-dihydroxybenzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT954, NPT949, NPT948, NPT955, NPT233, NPT947 |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIFCLXHRIYTHPV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.636 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.713 |
| Synonyms | 2,4-dihydroxybenzoic acid methyl ester, methyl 2,4-dihydroxybenzoate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Methyl 2,4-Dihydroxybenzoate |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3553176 |
| Inchi | InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3 |
| Smiles | COC(=O)C1=C(C=C(C=C1)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aroma (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5 - 2. Outgoing r'ship
FOUND_INto/from Acacia Caven (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5 - 3. Outgoing r'ship
FOUND_INto/from Ophioglossum Vulgatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all