2,3,5,7-Tetrahydroxy-1,4-naphthalenedione
PubChem CID: 135449020
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| Compound Synonyms | Spinochrome B, Spinochrome N, Spinochrome M2, 604-46-6, 2,3,5,7-Tetrahydroxy-1,4-naphthalenedione, NSC-288042, 8F4EG354EB, 2,3,5,7-tetrahydroxy-1,4-naphthoquinone, UNII-8F4EG354EB, 1,4-Naphthalenedione, 2,3,5,7-tetrahydroxy-, SPINOCHROME B (AN), SCHEMBL5810073, DTXSID30314748, NSC288042, 1,4,5,7-Tetrahydroxy-2,3-naphthalenedione, Q4596759 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5,7-tetrahydroxynaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C10H6O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RWRKDUHFUYRCIT-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -2.167 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.873 |
| Compound Name | 2,3,5,7-Tetrahydroxy-1,4-naphthalenedione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.016 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.016 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 222.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1248424 |
| Inchi | InChI=1S/C10H6O6/c11-3-1-4-6(5(12)2-3)8(14)10(16)9(15)7(4)13/h1-2,11-12,15-16H |
| Smiles | C1=C(C=C(C2=C1C(=O)C(=C(C2=O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients