4-Ethylcatechol
PubChem CID: 70761
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| Compound Synonyms | 4-Ethylcatechol, 4-ethylbenzene-1,2-diol, 1124-39-6, 4-Ethylpyrocatechol, 4-Ethyl-1,2-benzenediol, 3,4-Dihydroxyethylbenzene, 1,2-Benzenediol, 4-ethyl-, UNII-574JV8BYR2, 574JV8BYR2, P-ETHYLCATECHOL, EINECS 214-397-5, 4-Ethylpyrocatechol, 8CI, ETHYLPYROCATECHOL, 4-, CHEMBL1276241, HFLGBNBLMBSXEM-UHFFFAOYSA-, DTXSID50150029, Benzenediol, 4-ethyl-, MFCD00015847, 4-Ethylcatechol, 95%, 1,2-Benzenediol,4-ethyl-, SCHEMBL56556, 4-Ethyl-1,2-benzenediol #, DTXCID4072520, CHEBI:179260, BDBM50483042, AKOS016008639, FE67275, HY-W265757, AS-39285, DB-041091, CS-0309130, NS00023642, EN300-1599490, Q27261467, 8RU |
|---|---|
| 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 | CCcccccc6)O))O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Phenols |
| Description | Constituent of roasted coffeeand is) also isolated from eggplant leaves (Solanum melongena). 4-Ethyl-1,2-benzenediol is found in many foods, some of which are coffee and coffee products, eggplant, coffee, and cocoa powder. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenediols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P22309, P0DMM9 |
| Iupac Name | 4-ethylbenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.5 |
| Superclass | Benzenoids |
| Subclass | Benzenediols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFLGBNBLMBSXEM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,2-Benzenediol, 4-ethyl-, 4-Ethylcatechol, 4-Ethylpyrocatechol, 4-Ethylpyrocatechol, 8CI, 4-Ethylpyrocatechol, 8ci, 4-ethylcatechol |
| Esol Class | Very soluble |
| Functional Groups | cO |
| Compound Name | 4-Ethylcatechol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 138.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 138.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 138.16 |
| 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 | -1.3896291999999997 |
| Inchi | InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 |
| Smiles | CCC1=CC(=C(C=C1)O)O |
| 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 Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600 - 3. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9788172361150 - 4. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:cmaup_ingredients