1-(3,4,5-Trihydroxyphenyl)ethanone
PubChem CID: 36586
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| Compound Synonyms | 33709-29-4, 1-(3,4,5-trihydroxyphenyl)ethanone, 3,4,5-Trihydroxyacetophenone, Ethanone,1-(3,4,5-trihydroxyphenyl)-, 1-(3,4,5-trihydroxyphenyl)ethan-1-one, ACETOPHENONE, 3,4,5-TRIHYDROXY-, BRN 2446387, SCHEMBL96069, CHEMBL228050, DTXSID40187389, MFCD01673354, STL490599, AKOS025400909, AS-62771, FT158876, DB-126511, EN300-193661, W18822, Z1255416032 |
|---|---|
| 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 |
| Deep Smiles | CC=O)cccO)ccc6)O))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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,4,5-trihydroxyphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | IBKQQKPQRYUGBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 345-trihydroxyacetophenone |
| Esol Class | Very soluble |
| Functional Groups | cC(C)=O, cO |
| Compound Name | 1-(3,4,5-Trihydroxyphenyl)ethanone |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H8O4/c1-4(9)5-2-6(10)8(12)7(11)3-5/h2-3,10-12H,1H3 |
| Smiles | CC(=O)C1=CC(=C(C(=C1)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22509842