Creosol
PubChem CID: 7144
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| Compound Synonyms | 2-METHOXY-4-METHYLPHENOL, 93-51-6, Creosol, 4-Methylguaiacol, Phenol, 2-methoxy-4-methyl-, 2-Methoxy-p-cresol, 4-Methyl guaiacol, p-Methylguaiacol, p-Creosol, Homoguaiacol, 2-Methoxy-4-cresol, p-Cresol, 2-methoxy-, 4-Hydroxy-3-methoxytoluene, 4-Methyl-2-methoxyphenol, Kreosol, Rohkcrsol, 2-methoxy-4-methyl-phenol, 3-Methoxy-4-hydroxytoluene, Cresolum drudum, 4-Hydroxy-3-methoxy-1-methylbenzene, Homocatechol monomethyl ether, Kreosol [German], Valspice, 1-Hydroxy-2-methoxy-4-methylbenzene, FEMA No. 2671, NSC 4969, MFCD00002378, UNII-W9GW1KZG6N, W9GW1KZG6N, 2-Hydroxy-5-methylanisole, 2-methoxy-4-methyl phenol, EINECS 202-252-9, Phenol, 4-methyl-2-methoxy, BRN 1862340, DTXSID6047105, AI3-15891, NSC-4969, CREOSOL [MI], DTXCID4027105, CHEBI:89886, NSC4969, 4-06-00-05878 (Beilstein Handbook Reference), 2-METHOXY-4-METHYLPHENOL [FHFI], 2-?Methoxy-?4-?methylphenol, 2-2-Methoxy-4-methylphenol, P-Methylguaicol, 4-Methylguiacol, Creosol (Standard), Homocatechol methyl ester, 2-Methoxy-4-methylphenol (Methyl guaiacol), 3-Methoxy-4-methyl-Phenol, SCHEMBL92236, 2-METHOXY-P- CRESOL, CHEMBL3182715, 2-Methoxy-4-methylphenol, 9CI, FEMA 2671, BCP19090, HY-W040971R, 2-Methoxy-4-methylphenol (creosol), Tox21_302681, 2-Methoxy-4-methylphenol, >=98%, AKOS000120520, CS-W021711, FM36438, HY-W040971, CAS-93-51-6, NCGC00256731-01, 2-Methoxy-4-methylphenol, >=98%, FG, AS-15967, SY036778, 2-Methoxy-4-methylphenol (4-methylguaiacol), 4-Methyl-2-methoxyphenol (4-methylguaiacol), M0114, NS00012823, 2-Methoxy-4-methylphenol, analytical standard, EN300-18155, 2-Methoxy-4-methylphenol, natural, 97%, FG, D70655, Q403037, 2-Methoxy-p-cresol, Creosol, 2-Methoxy-4-methylphenol, Z57234300, F0001-2237 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccC)ccc6O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Phenols |
| Description | Flavouring ingredient. Constituent of ylang-ylang oil. 2-Methoxy-4-methylphenol is found in many foods, some of which are corn, red bell pepper, orange bell pepper, and green bell pepper. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275 |
| Iupac Name | 2-methoxy-4-methylphenol |
| Prediction Hob | 1.0 |
| Class | Phenols |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.3 |
| Superclass | Benzenoids |
| Subclass | Methoxyphenols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PETRWTHZSKVLRE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -4.804 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 3.004 |
| Synonyms | 1-Hydroxy-2-methoxy-4-methylbenzene, 2-Hydroxy-5-methylanisole, 2-Methoxy-4-cresol, 2-Methoxy-4-methyl-phenol, 2-Methoxy-4-methylphenol (4-methylguaiacol), 2-methoxy-4-methylphenol (creosol), 2-Methoxy-4-methylphenol, 9CI, 2-Methoxy-p-cresol, 3-Methoxy-4-hydroxytoluene, 3-Methoxy-4-methyl-phenol, 4-Hydroxy-3-methoxy-1-methylbenzene, 4-Hydroxy-3-methoxytoluene, 4-Methyl guaiacol, 4-Methyl-2-methoxyphenol, 4-Methyl-2-methoxyphenol (4-methylguaiacol), 4-Methylguaiacol, 5-Methylguaiacol, Creosol, Cresolum drudum, FEMA 2671, Homocatechol methyl ester, Homocatechol monomethyl ether, Homoguaiacol, Kreosol, P-creosol, p-Cresol, 2-methoxy-, P-methylguaiacol, P-methylguaicol, Phenol, 2-methoxy-4-methyl-, Phenol, 3-methoxy-4-methyl-, Phenol, 4-methyl-2-methoxy, Rohkcrsol, Valspice, 2-Methoxy-4-methylphenol (creosol), 2-Methoxy-4-methylphenol, 9ci, 2-Methoxy-P-cresol, P-Creosol, P-Methylguaiacol, P-Methylguaicol, 2-methoxy-4-methylphenol, 2-methoxy-p-cresol, 4-methyl-guaiacol, 4-methylguaiacol, creosol |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Creosol |
| 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 | -2.0574292 |
| Inchi | InChI=1S/C8H10O2/c1-6-3-4-7(9)8(5-6)10-2/h3-5,9H,1-2H3 |
| Smiles | CC1=CC(=C(C=C1)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methoxyphenols |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16248572 - 3. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Handroanthus Impetiginosus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1345 - 6. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 7. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600 - 8. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Vincetoxicum Pycnostelma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all