Phenicin
PubChem CID: 135565528
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| Compound Synonyms | Phenicin, Phoenicin, Phoenicine, 128-68-7, UNII-O10AE34FJI, O10AE34FJI, PHENICIN [MI], DTXSID20877392, 2,2'-BI-P-BENZOQUINONE, 3,3'-DIHYDROXY-5,5'-DIMETHYL-, (Bi-1,4-cyclohexadien-1-yl)-3,3',6,6'-tetrone, 2,2'-dihydroxy-4,4'-dimethyl-, 3,3'-DIHYDROXY-5,5'-DIMETHYL-2,2'-BI-P-BENZOQUINONE, 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione, SCHEMBL2137325, DTXCID601015470, Q27285176 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-2-(2-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-5-methylcyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C14H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFRRTQSWBORPKV-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -1.907 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.437 |
| Compound Name | Phenicin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 274.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6254135999999997 |
| Inchi | InChI=1S/C14H10O6/c1-5-3-7(15)9(13(19)11(5)17)10-8(16)4-6(2)12(18)14(10)20/h3-4,19-20H,1-2H3 |
| Smiles | CC1=CC(=O)C(=C(C1=O)O)C2=C(C(=O)C(=CC2=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients