6-Ethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione
PubChem CID: 15531414
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| Compound Synonyms | 13378-91-1, 6-ethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione, 2-Ethyl-3,5,6,8-tetrahydroxy-[1,4]naphthoquinone, 1,4,5,8-tetrahydroxy-3_ethylnaphthalene2,6-dione, DTXSID00573729, CHEBI:219138, AKOS015965686, AKOS015965687, 2,5,7,8-tetrahydroxy-3-ethyl-1,4naphthoquinone, 2-Ethyl-3,5,6,8-tetrahydroxynaphthalene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C12H10O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVZRDQGFJDGVRP-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.62 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.038 |
| Compound Name | 6-Ethyl-4,5,7,8-tetrahydroxynaphthalene-1,2-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.048 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 250.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.926443866666667 |
| Inchi | InChI=1S/C12H10O6/c1-2-4-9(15)7-5(13)3-6(14)11(17)8(7)12(18)10(4)16/h3,13,15-16,18H,2H2,1H3 |
| Smiles | CCC1=C(C2=C(C(=C1O)O)C(=O)C(=O)C=C2O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Howii (Plant) Rel Props:Source_db:cmaup_ingredients