2-Hydroxy-1-(4-hydroxyphenyl)ethanone
PubChem CID: 440082
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| Compound Synonyms | 2-hydroxy-1-(4-hydroxyphenyl)ethanone, 5706-85-4, 2,4'-Dihydroxyacetophenone, 4-Hydroxyphenacyl alcohol, 2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one, CHEBI:35164, 4-Hydroxyacetylphenol, p-Hydroxybenzoylcarbinol, p-hydroxyphenacyl alcohol, SCHEMBL26358, CHEMBL1908015, DTXSID20331469, Hydroxymethyl p-hydroxyphenyl ketone, MFCD00021972, AKOS006271758, DB-347093, CS-0365258, 2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9CI, D87702, Q27104293 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Description | Potential component of FEMA 3662. Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 2-hydroxy-1-(4-hydroxyphenyl)ethanone |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Acetophenones |
| Molecular Formula | C8H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLAKIAVEMQMVBT-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -1.365 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.688 |
| Synonyms | 2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9CI, 4-Hydroxyphenacyl alcohol, Hydroxymethyl p-hydroxyphenyl ketone, p-Hydroxybenzoylcarbinol, p-Hydroxyphenacyl alcohol, 2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9ci, Hydroxymethyl P-hydroxyphenyl ketone, P-Hydroxybenzoylcarbinol, P-Hydroxyphenacyl alcohol |
| Substituent Name | Acetophenone, Aryl alkyl ketone, Aryl ketone, Benzoyl, Phenol, Alpha-hydroxy ketone, Ketone, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic homomonocyclic compound |
| Compound Name | 2-Hydroxy-1-(4-hydroxyphenyl)ethanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 152.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 152.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -1.6282601636363634 |
| Inchi | InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 |
| Smiles | C1=CC(=CC=C1C(=O)CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all