2-Hydroxyacetophenone
PubChem CID: 68490
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| Compound Synonyms | 2-Hydroxyacetophenone, 582-24-1, 2-Hydroxy-1-phenylethanone, Phenacyl alcohol, Benzoylcarbinol, Glycolophenone, Ethanone, 2-hydroxy-1-phenyl-, alpha-Hydroxyacetophenone, 2-Hydroxy-1-phenylethan-1-one, Methanol, benzoyl-, Acetophenone, 2-hydroxy-, (Hydroxyacetyl)benzene, omega-Hydroxyacetophenone, Hydroxymethyl phenyl ketone, .alpha.-Hydroxyacetophenone, .omega.-Hydroxyacetophenone, 1-Phenyl-2-hydroxyethanone, MFCD00041829, 2-hydroxy-1-phenyl-ethanone, 2-Phenyl-2-oxoethanol, NSC 171232, DQ1N9R01IA, Acetophenone, .alpha.-hydroxy-, NSC-171232, UNII-DQ1N9R01IA, benzoylmethanol, hydroxy-acetophenone, 2-hydroxyacetophenon, a-hydroxyacetophenone, EINECS 209-480-8, ?-Hydroxyacetophenone, 2-hydroxy acetophenone, 2-hydroxy-acetophenone, 2-hydroxyaceto-phenone, AI3-15121, alpha-hydroxy acetophenone, SCHEMBL44898, 2-Hydroxyacetophenone, 98%, 2-Hydroxy-1-phenylethanone #, DTXSID7060388, CHEBI:28341, NSC171232, AKOS009157007, CS-W002198, HY-W002198, AC-13228, SY014756, DB-021198, H0347, NS00022418, EN300-62495, C07189, Q27103649, Z906206792, InChI=1/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCC=O)cccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1-phenylethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZWVHTXAYIKBMEE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -4.38 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.241 |
| Synonyms | 2-hydro-acetophenone, 2-hydroxyacetophenone |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(C)=O |
| Compound Name | 2-Hydroxyacetophenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.15 |
| 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 | -1.4686299999999997 |
| Inchi | InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 |
| Smiles | C1=CC=C(C=C1)C(=O)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Atractylodes Macrocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700198 - 5. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 6. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piptanthus Nanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all