3-Ethylphenol
PubChem CID: 12101
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| Compound Synonyms | 3-ETHYLPHENOL, 620-17-7, m-Ethylphenol, Phenol, 3-ethyl-, Phenol, m-ethyl-, meta-Ethylphenol, 1-Ethyl-3-hydroxybenzene, 1-Hydroxy-3-ethylbenzene, 3-Ethyl-phenol, Benzene, 1-ethyl-3-hydroxy-, HSDB 5720, NSC 8873, EINECS 210-627-3, UNII-0G9ZK222JX, MFCD00002311, 0G9ZK222JX, DTXSID0022480, AI3-19938, NSC-8873, ETHYLPHENOL, 3-, 3-ETHYLPHENOL [HSDB], DTXCID402480, CHEBI:34332, 3-Ethylphenol 100 microg/mL in Methanol, CAS-620-17-7, 3-ETHYL PHENOL, metaEthylphenol, m-Ethyl phenol, Phenol, methyl, Phenol, 3ethyl, 1Ethyl3hydroxybenzene, 1Hydroxy3ethylbenzene, Benzene, 1ethyl3hydroxy, Phenol, m-ethyl-(8CI), SCHEMBL51757, BIDD:ER0180, CHEMBL58052, NSC8873, ALBB-026446, Tox21_201623, Tox21_302992, STL481945, XH0859, 3-Ethylphenol, >=95.0% (GC), 3-Ethylphenol, technical grade, 80%, AKOS000120810, CS-W019545, FE54826, NCGC00249086-01, NCGC00256388-01, NCGC00259172-01, LS-09015, SY026494, DB-030920, A8582, E0161, NS00010664, EN300-20883, D78431, 3-Ethylphenol, PESTANAL(R), analytical standard, Q4634135, 210-627-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCcccccc6)O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenols |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.6 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9, P02769, Q16236 |
| Iupac Name | 3-ethylphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.4 |
| Superclass | Benzenoids |
| Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMNKTRSOROOSPP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.421 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.525 |
| Synonyms | 3-Ethyl-phenol, 3-ethylphenol, m-ethyl phenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 3-Ethylphenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 122.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 122.16 |
| 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 | -2.536768733333333 |
| Inchi | InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H3 |
| Smiles | CCC1=CC(=CC=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 1-hydroxy-4-unsubstituted benzenoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaries (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700451 - 5. Outgoing r'ship
FOUND_INto/from Liquidambar Styraciflua (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698328