2-Hydroxy-3-(hydroxymethyl)anthraquinone
PubChem CID: 44445519
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| Compound Synonyms | 2-hydroxy-3-(hydroxymethyl)anthraquinone, 68243-30-1, 2-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione, CHEBI:69520, 2-hydroxymethyl-3-hydroxyanthraquinone, 3-hydroxy-2-hydroxymethyl-9,10-anthraquinone, 2-hydroxy-3-hydroxymethyl anthraquinone, CHEMBL251490, DTXSID601276953, HY-N8789, AKOS040761003, FS-7515, 3-Hydroxy-2-(hydroxymethyl)anthraquinone, DA-60137, 2-HYDROXYMETHYL3-HYDROANTHRAQUINONE, CS-0149062, D85136, Q27137859 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-3-(hydroxymethyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMXDYBJTJGPZPD-UHFFFAOYSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.949 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.058 |
| Compound Name | 2-Hydroxy-3-(hydroxymethyl)anthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1910626210526316 |
| Inchi | InChI=1S/C15H10O4/c16-7-8-5-11-12(6-13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C(=C3)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all