4-Methylcatechol
PubChem CID: 9958
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| Compound Synonyms | 4-Methylcatechol, 452-86-8, 4-methylbenzene-1,2-diol, 3,4-Dihydroxytoluene, Homocatechol, 4-Methyl-1,2-benzenediol, p-Methylcatechol, Homopyrocatechol, 4-METHYLPYROCATECHOL, Toluene-3,4-diol, 1,2-Dihydroxy-4-methylbenzene, p-Methylpyrocatechol, 1,2-Benzenediol, 4-methyl-, 4-Methyl-1,2-dihydroxybenzene, Pyrocatechol, 4-methyl-, 2-Hydroxy-4-methylphenol, CHEBI:17254, NSC 17489, CCRIS 3333, 1-Methyl-3,4-dihydroxybenzene, UNII-12GLI7JGB3, EINECS 207-214-5, 12GLI7JGB3, BRN 0636512, DTXSID5020861, MFCD00002205, NSC-17489, METHYL CATECHOL, 4-, DTXCID30861, CHEMBL158766, HMDB00873, 5-methylcatechol, DROXIDOPA METABOLITE (3,4-DIHYDROXYTOLUENE), MCT, 4-Methylcatehol, 4-Metylcatechol, 4-methyl catechol, 4-methyl-catechol, 4-methyl pyrocatechol, 4-methyl-Pyrocatechol, 83719-41-9, 4k7n, bmse000475, Epitope ID:150928, 4-methyl-benzene-1,2-diol, SCHEMBL12388, 4-Methylcatechol, >=95%, MLS001066329, 4-Methylbenzene-1,2-diol #, 1,2-dihydroxy-5-methylbenzene, 4-methyl-1,2-dihydroxy benzene, HMS3886M12, NSC17489, Tox21_200632, BDBM50548723, c0126, s5616, AKOS000121479, CCG-266087, CS-W013530, DB04120, FM39032, HY-W012814, NCGC00248773-01, NCGC00258186-01, AC-12438, AS-11944, CAS-452-86-8, SMR000471857, SY012747, DB-051291, M0413, NS00015292, EN300-21094, C06730, D70562, Q15303189, F0001-1227, Z104490128, InChI=1/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H, 207-214-5 |
|---|---|
| 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 | Ccccccc6)O))O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenols |
| Description | 4-methylcatechol is a metabolite of homoprotocatechuic acid. It is both a substrate and a suicide inhibitor of Catechol 2,3-dioxygenase [EC 1.3.11.2]. (PMID 15006807) [HMDB]. 4-Methyl-1,2-benzenediol is found in many foods, some of which are coffee, beer, arabica coffee, and cocoa powder. |
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14902, O75762, P10275, P04792, P19838 |
| Iupac Name | 4-methylbenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT346 |
| Xlogp | 1.4 |
| Superclass | Benzenoids |
| Subclass | Toluenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBCATMYQYDCTIZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -2.723 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 0.807 |
| Synonyms | 1-Methyl-3,4-dihydroxybenzene, 1,2-Dihydroxy-4-methylbenzene, 2-Hydroxy-4-methylphenol, 3,4-Dihydroxytoluene, 4-Methyl-1,2-dihydroxybenzene, 4-Methyl-pyrocatechol, 4-Methylcatechol, 4-Methylcatehol, 4-Methylpyrocatechol, 4-Metylcatechol, 5-Methylcatechol, Homocatechol, Homopyrocatechol, P-Methylcatechol, P-Methylpyrocatechol, Toluene-3,4-diol, 4-Methyl-1,2-benzenediol, p-Methylcatechol, p-Methylpyrocatechol, homocatechol |
| Substituent Name | Nitrotoluene, P-cresol, M-cresol, 1,2-diphenol, Phenol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cO |
| Compound Name | 4-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 | -1.966095133333333 |
| Inchi | InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 |
| Smiles | CC1=CC(=C(C=C1)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Catechols |
- 1. Outgoing r'ship
FOUND_INto/from Bistorta Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bistorta Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600 - 6. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9788172363178 - 8. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all