4,5-Dihydroxy-2-hydroxymethyl-1,3,6,8-tetranitroanthraquinone
PubChem CID: 5464178
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| Compound Synonyms | 567-95-3, 4,5-Dihydroxy-2-hydroxymethyl-1,3,6,8-tetranitroanthraquinone, 4,5-dihydroxy-2-(hydroxymethyl)-1,3,6,8-tetranitroanthracene-9,10-dione, EINECS 209-307-6, 655MT5ZQE3, DTXSID50205260, QFCNNIIPXGJBQT-UHFFFAOYSA-N, NS00033580, 4,5-Dihydroxy-2-(hydroxymethyl)-1,3,6,8-tetranitro-9,10-anthracenedione, 9,10-Anthracenedione, 4,5-dihydroxy-2-(hydroxymethyl)-1,3,6,8-tetranitro- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | OCcc[N+]=O)[O-]))cO)ccc6[N+]=O)[O-])))C=O)ccC6=O))cO)ccc6[N+]=O)[O-]))))[N+]=O)[O-] |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dihydroxy-2-(hydroxymethyl)-1,3,6,8-tetranitroanthracene-9,10-dione |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H6N4O13 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Inchi Key | QFCNNIIPXGJBQT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,3,6,8-tetranitro-4,5-dihydroxy-2-hydroxymethylanthraquinone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(c)=O, cO, c[N+](=O)[O-] |
| Compound Name | 4,5-Dihydroxy-2-hydroxymethyl-1,3,6,8-tetranitroanthraquinone |
| Exact Mass | 449.993 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.993 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 450.23 |
| Gi Absorption | False |
| 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/C15H6N4O13/c20-2-3-10(18(29)30)7-9(15(24)11(3)19(31)32)14(23)8-6(13(7)22)4(16(25)26)1-5(12(8)21)17(27)28/h1,20-21,24H,2H2 |
| Smiles | C1=C(C2=C(C(=C1[N+](=O)[O-])O)C(=O)C3=C(C2=O)C(=C(C(=C3O)[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-] |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729