4-Hydroxybenzoylcholine
PubChem CID: 151252
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| Compound Synonyms | 4-Hydroxybenzoylcholine, 5094-31-5, Parabens-choline, para-Hydroxybenzoylcholine, 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium, 4-Hydroxybenzoyl choline, (4-Hydroxybenzoyl)choline, [2-(4-HYDROXYBENZOYLOXY)ETHYL]TRIMETHYLAZANIUM, p-hydroxybenzoylcholine bisulfate, p-hydroxybenzoylcholine, 2-((4-Hydroxybenzoyl)oxy)-N,N,N-trimethylethanaminium, 2-[(4-hydroxybenzoyl)oxy]-N,N,N-trimethylethanaminium, Ethanaminium, 2-((4-hydroxybenzoyl)oxy)-N,N,N-trimethyl-, Ethanaminium, 2-[(4-hydroxybenzoyl)oxy]-N,N,N-trimethyl-, SCHEMBL5144211, DTXSID40198970, CHEBI:178112, 794QT4G4B2, AKOS040763591, Q63391982, 2-((4-Hydroxybenzoyl)oxy)-N,N,N-trimethyl-Ethanaminium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=Ccccccc6))O)))))OCC[N+]C)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18NO3+ |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BAPAICNRGIBFJT-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | 0.649 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.834 |
| Synonyms | 2-((4-Hydroxybenzoyl)oxy)-N,N,N-trimethyl-ethanaminium, 4-Hydroxybenzoylcholine, Para-hydroxybenzoylcholine, Parabens-choline, p-Hydroxybenzoylcholine bisulfate, 4-hydroxybenzoylcholine |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, cC(=O)OC, cO |
| Compound Name | 4-Hydroxybenzoylcholine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.129 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 224.129 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 224.28 |
| 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 | -1.426436 |
| Inchi | InChI=1S/C12H17NO3/c1-13(2,3)8-9-16-12(15)10-4-6-11(14)7-5-10/h4-7H,8-9H2,1-3H3/p+1 |
| Smiles | C[N+](C)(C)CCOC(=O)C1=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 | p-Hydroxybenzoic acid alkyl esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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