2-Ethylphenol
PubChem CID: 6997
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| Compound Synonyms | 2-ETHYLPHENOL, 90-00-6, o-Ethylphenol, Phlorol, Phenol, 2-ethyl-, Phenol, o-ethyl-, ETHYLPHENOL, 1-Ethyl-2-hydroxybenzene, 1-Hydroxy-2-ethylbenzene, Phenol, ethyl-, Florol, Florol [Czech], o-Ethyl phenol, 2-Ethyl-phenol, 25429-37-2, NSC 10112, Benzene, 1-ethyl-2-hydroxy-, CCRIS 6038, HSDB 5267, EINECS 201-958-4, UNII-C27Y543KVA, MFCD00002249, o-Hydroxyethylbenzene, UNII-355O0P4JU7, BRN 1099397, DTXSID1022479, NSC-10112, 2-ETHYLPHENOL [MI], C27Y543KVA, DTXCID702479, CHEBI:34275, 355O0P4JU7, 4-06-00-03011 (Beilstein Handbook Reference), METACRESOL IMPURITY E [EP IMPURITY], CAS-90-00-6, METACRESOL IMPURITY E (EP IMPURITY), oEthylphenol, Phenol, oethyl, 2-ethyl phenol, Phenol, 2ethyl, ethylphenyl alcohol, 1Ethyl2hydroxybenzene, 1Hydroxy2ethylbenzene, 2-Ethylphenol, 99%, PHENOL, O-ETHYL, Benzene, 1ethyl2hydroxy, SCHEMBL51108, BIDD:ER0661, CHEMBL321029, SGCUT00114, NSC10112, STR06133, to_000008, WDB42963, Tox21_202327, Tox21_302885, AKOS000119353, FE54825, NCGC00091780-01, NCGC00091780-02, NCGC00256439-01, NCGC00259876-01, 2-Ethylphenol 100 microg/mL in Methanol, SY012952, 2-Ethylphenol 1000 microg/mL in Methanol, DB-021047, CS-0152504, E0160, NS00020546, EN300-20199, A15993, G69374, 2-Ethylphenol, PESTANAL(R), analytical standard, Q27115959, Z104477226, JZ1 |
|---|---|
| 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 | CCcccccc6O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Phenols |
| Description | 2-ethylphenol, also known as phlorol or 1-ethyl-2-hydroxybenzene, is a member of the class of compounds known as 1-hydroxy-4-unsubstituted benzenoids. 1-hydroxy-4-unsubstituted benzenoids are phenols that are unsubstituted at the 4-position. 2-ethylphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 2-ethylphenol can be found in arabica coffee, which makes 2-ethylphenol a potential biomarker for the consumption of this food product. Ethylphenol may refer to: 2-Ethylphenol 3-Ethylphenol 4-Ethylphenol . |
| 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;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16236, P05412 |
| Iupac Name | 2-ethylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXQGCWUGDFDQMF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -1.36 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 2.436 |
| Synonyms | 1-Ethyl-2-hydroxybenzene, 1-Hydroxy-2-ethylbenzene, Benzene, 1-ethyl-2-hydroxy-, Ethylphenol, Florol, O-ethyl phenol, O-ethylphenol, Phenol, 2-ethyl-, Phenol, ethyl-, Phenol, o-ethyl-, Phlorol, 2-ethyl phenol, 2-ethylphenol, ethyl-phenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 2-Ethylphenol |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -2.5808687333333333 |
| Inchi | InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 |
| Smiles | CCC1=CC=CC=C1O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 2. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643676 - 4. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<15::aid-ffj604>3.0.co;2-5 - 5. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 9. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 11. Outgoing r'ship
FOUND_INto/from Zanthoxylum Rhetsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9699492