Phloroacetophenone
PubChem CID: 68073
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| Compound Synonyms | 480-66-0, Phloracetophenone, 2',4',6'-Trihydroxyacetophenone, 1-(2,4,6-Trihydroxyphenyl)ethanone, PHLOROACETOPHENONE, 2,4,6-Trihydroxyacetophenone, Acetophloroglucine, Acetylphloroglucinol, Ethanone, 1-(2,4,6-trihydroxyphenyl)-, 2-Acetylphloroglucinol, monoacetylphloroglucinol, 1-(2,4,6-Trihydroxyphenyl)ethan-1-one, THAP, NSC 54927, Phloracetophene, Acetophenone, 2',4',6'-trihydroxy-, EINECS 207-556-5, 2,4,-dihydroxy-acetophenone, 2,4,6-trihydroxy acetophenone, 2,4,6-trihydroxy-acetophenone, CHEBI:64344, 8L7XD8830T, MFCD00002287, NSC-54927, 1-(2,4,6-trihydroxy-phenyl)-ethanone, 2-ACETYLPHLOROGLUCINOL MONOHYDRATE, CHEMBL452477, DTXSID5060061, 2',4',6'-Trihydroxy-Acetophenone, 1-[2,4,6-tris(oxidanyl)phenyl]ethanone, 1-(2,4,6-Trihydroxyphenyl)-ethanone, 1-(2,4,6-trihydroxyphenyl]ethanone, 4-mono-hydroxy-acetophenone, UNII-8L7XD8830T, Acetophloroglucinol, 2,4,6-TRIHYDROXYACETOPHENONE MONOHYDRATE, NSC54927, PHLOROACETOPHENONE MONOHYDRATE, 2,4,6-THA, 2\',4\',6\'-Trihydroxyacetophenone, Spectrum2_001989, SPECTRUM300604, 2',6'-Trihydroxyacetophenone, SCHEMBL105416, SPBio_002177, 2-Acetyl-1,3,5-benzenetriol, DTXCID5040598, 2, 4, 6-trihydroxyacetophenone, Acetophenone,4',6'-trihydroxy-, ACon1_001026, Ethanone,4,6-trihydroxyphenyl)-, 1-(2,6-Trihydroxyphenyl)ethanone, ALBB-015674, BDBM50249070, CCG-39527, CK2566, s4784, STL194090, AKOS005175228, 1-(2,4, 6-Trihydroxyphenyl)ethanone, CS-W008226, FT10622, HY-W008226, PS-5270, SDCCGMLS-0066935.P001, NCGC00095604-01, NCGC00095604-02, AC-12835, SY031234, 1-(2,4,6-Trihydroxyphenyl)ethanone, 9CI, DB-051513, 2`,4`,6`-Trihydroxyacetophenone Monohydrate, Acetophenone, 2',4',6'-trihydroxy-(8CI), NS00015208, T1888, Acetophenone, 2',4',6'-trihydroxy- (8CI), EN300-51759, C21895, AK-087/42007301, SR-05000002401, Q4596772, SR-05000002401-1, BRD-K64824948-001-02-2, BRD-K64824948-001-03-0, 2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -Trihydroxyacetophenone, 207-556-5, 83X |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | CC=O)ccO)cccc6O)))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 168.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9HAS3, n.a., Q03164, P15428, P08684, O94782, Q9Y6L6, Q9NPD5, P05480 |
| Iupac Name | 1-(2,4,6-trihydroxyphenyl)ethanone |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XLEYFDVVXLMULC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 2,4,6-Trihydroxyacetophenone, 2-Acetylphloroglucinol, Acetophloroglucine, Acetylphloroglucinol, Monoacetylphloroglucinol, Phloracetophenone, Phloroacetophenone, THAP, 1-(2,4, 6-Trihydroxyphenyl)ethanone, 1-(2,4,6-Trihydroxyphenyl)-ethanone, 1-(2,4,6-Trihydroxyphenyl)ethanone, 1-(2,4,6-Trihydroxyphenyl)ethanone, 9ci, 2',4',6'-Trihydroxy-acetophenone, 2',4',6'-Trihydroxyacetophenone monohydrate, 2-Acetyl-1,3,5-benzenetriol, Acetophenone, 2',4',6'-trihydroxy- (8ci), Acetophloroglucinol, Phloracetophene, 2,4,6-Trihydroxy-acetophenone, 4-mono-Hydroxy-acetophenone, 2,4,-Dihydroxy-acetophenone, 2,4,6-THA, phloracetophenone, phloroacetophenone |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | Phloroacetophenone |
| Kingdom | Organic compounds |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| 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 |
| Inchi | InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 |
| Smiles | CC(=O)C1=C(C=C(C=C1O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkyl-phenylketones |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Reference:ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Reference:ISBN:9780387706375