3-Methylcatechol
PubChem CID: 340
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| Compound Synonyms | 3-methylcatechol, 3-methylbenzene-1,2-diol, 488-17-5, 2,3-dihydroxytoluene, 3-Methylpyrocatechol, 1,2-Benzenediol, 3-methyl-, 2,3-Toluenediol, 1,2-Dihydroxy-3-methylbenzene, Pyrocatechol, 3-methyl-, Catechol, 3-methyl-, 3-Methyl-1,2-benzenediol, Dihydroxytoluene, 3-Methyl-1,2-dihydroxybenzene, 3-METHYL-BENZENE-1,2-DIOL, NSC 66523, CHEBI:18404, UNII-0HUZ4Q9R8C, EINECS 207-672-6, 0HUZ4Q9R8C, BRN 0774602, AI3-61047, MFCD00016435, NSC-66523, CHEMBL1173328, NSC 66523-d3, 4-06-00-05860 (Beilstein Handbook Reference), 3-METHYL CATECHOL, 1,2-Dihydroxy-3-methylbenzene, 2,3-Dihydroxytoluene, 2,3-Toulenediol, 3-Methyl-1,2-benzenediol, 3-Methylpyrocatechol, 2, 3-Toluenediol, 3-Methylcatechol, 98%, 2-Hydroxy-3-methylphenol, bmse000334, WLN: QR BQ C1, SCHEMBL67369, DTXSID9060071, SCHEMBL10526382, 1, 2-Dihydroxy-3-methylbenzene, 3-Methyl-1, 2-dihydroxybenzene, 3-methyl-1,2-dihydroxy benzene, HMS1789D12, NSC66523, STR09012, BDBM50548725, AKOS000121356, CS-W013531, DB03454, HY-W012815, AC-22587, PD007518, SY034740, DB-028549, M0184, NS00031826, EN300-16625, C02923, Q15303191, Z56347229, F0001-1277, InChI=1/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H, 207-672-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OccC)cccc6O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenols |
| Description | 3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 92.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Subclass | Benzenediols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1, 2-Dihydroxy-3-methylbenzene, 1,2-Benzenediol, 3-methyl-, 1,2-Dihydroxy-3-methylbenzene, 2, 3-Toluenediol, 2,3-DHTOP, 2,3-Dihydroxytoluene, 2,3-Dihydroxytoluene polymer, 2,3-Toluenediol, 3-Methyl-1, 2-dihydroxybenzene, 3-Methyl-1,2-benzenediol, 3-Methyl-1,2-benzenediol (3-methylpyrocatechol), 3-Methyl-1,2-dihydroxybenzene, 3-Methyl-Benzene-1,2-Diol, 3-methylbenzene-1,2-diol, 3-Methylpyrocatechin, 3-Methylpyrocatechol, Catechol, 3-methyl-, Dihydroxytoluene, MBD, Pyrocatechol, 3-methyl-, 3-Methylcatechol, 3-methylcatechol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 3-Methylcatechol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 124.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 124.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 124.14 |
| 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 | -2.249595133333333 |
| Inchi | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 |
| Smiles | CC1=C(C(=CC=C1)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Catechols |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813275 - 3. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients