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4-Ethylphenol

PubChem CID: 31242

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Compound Synonyms 4-ETHYLPHENOL, 123-07-9, p-Ethylphenol, Phenol, 4-ethyl-, Phenol, p-ethyl-, 1-Ethyl-4-hydroxybenzene, 1-Hydroxy-4-ethylbenzene, para-Ethylphenol, 4-Hydroxyphenylethane, 4-ethyl-phenol, Paraethylphenol, 4-Hydroxyethylbenzene, Hydroxyphenylethane, p-, FEMA No. 3156, Phenol, 3(or 4)-ethyl-, HSDB 5598, AGG7E6G0ZC, EINECS 204-598-6, MFCD00002393, NSC 62012, BRN 1363317, 29471-88-3, DTXSID4021977, CHEBI:49584, AI3-26063, 4-ETILFENOL, (4-hydroxyphenyl)ethane, BENZENE,1-ETHYL,4-HYDROXY, NSC-62012, P-HYDROXYETHYLBENZENE, P-ETHYLPHENOL [FHFI], 4-ETHYLPHENOL [HSDB], (P-HYDROXYPHENYL)ETHANE, DTXCID801977, 4-06-00-03020 (Beilstein Handbook Reference), P-ETHYLPHENOL [EP IMPURITY], METACRESOL IMPURITY K [EP IMPURITY], P-ETHYLPHENOL (EP IMPURITY), 4-ethyl phenol, CAS-123-07-9, METACRESOL IMPURITY K (EP IMPURITY), UNII-AGG7E6G0ZC, pEthylphenol, p-ethyl phenol, Phenol, pethyl, Phenol, 4ethyl, 4-ethyl- phenol, 4Hydroxyethylbenzene, 4Hydroxyphenylethane, 1Ethyl4hydroxybenzene, 1Hydroxy4ethylbenzene, Hydroxyphenylethane, p, 4-ethyl-phenyl alcohol, 2ra6, 4-Ethylphenol, 99%, bmse000681, SCHEMBL28713, BIDD:ER0028, CHEMBL108475, SGCUT00257, 4-Ethylphenol, >=98%, FG, NSC62012, to_000047, Tox21_201533, Tox21_302986, p-Ethylphenol, 4-Hydroxyphenylethane, s6308, STL194291, 4-Ethylphenol, >=97.0% (GC), AKOS000120205, CCG-356389, CS-W013552, FE61833, HY-W012836, NCGC00249062-01, NCGC00256558-01, NCGC00259083-01, BS-14729, 4-Ethylphenol 10 microg/mL in Acetonitrile, 4-Ethylphenol 1000 microg/mL in Methanol, DB-003481, E0159, NS00010739, EN300-20678, D70486, 4-Ethylphenol, PESTANAL(R), analytical standard, Q409853, F1908-0166, Z104479728, 152399-67-2, 204-598-6, ETY
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 4-Ethylphenol (4-EP) is a phenolic compound produced in wine and beer by the spoilage yeast Brettanomyces. 4-Ethylphenol is found in many foods, some of which are red raspberry, beer, arabica coffee, and corn.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass 1-hydroxy-2-unsubstituted benzenoids
Isotope Atom Count 0.0
Molecular Complexity 72.6
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, P17988, P19224, O60656, P55055
Iupac Name 4-ethylphenol
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.6
Superclass Benzenoids
Subclass Phenols and derivatives
Gsk 4 400 Rule True
Molecular Formula C8H10O
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key HXDOZKJGKXYMEW-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.25
Logs -1.572
Rotatable Bond Count 1.0
State Solid
Logd 2.427
Synonyms 1-Ethyl-4-hydroxybenzene, 1-Hydroxy-4-ethylbenzene, 4-hydroxyphenylethane, p-Ethylphenol, Para-ethylphenol, Paraethylphenol, 4-Hydroxyphenylethane, 4-Ethylphenol, sodium salt, 4-ethylphenol, p-ethylphenol
Substituent Name Phenol, Hydrocarbon derivative, Organooxygen compound, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups cO
Compound Name 4-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 -2.650168733333333
Inchi InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
Smiles CCC1=CC=C(C=C1)O
Nring 1.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 1-hydroxy-2-unsubstituted benzenoids