3-Ethyl-2,5-dihydroxy-1,4-benzoquinone
PubChem CID: 821411
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| Compound Synonyms | 3-ethyl-2,5-dihydroxy-1,4-benzoquinone, CHEMBL222173, SCHEMBL9175113, 2,5-dihydroxy-3-ethylbenzoquinone, AKOS006285928, 3-ethyl-2,5-dihydroxybenzo-1,4-quinone, AM-573/20891013 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P98170 |
| Iupac Name | 3-ethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT4309 |
| Xlogp | 0.5 |
| Molecular Formula | C8H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJSQCAWGGRFZJK-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.375 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.576 |
| Compound Name | 3-Ethyl-2,5-dihydroxy-1,4-benzoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1630175999999999 |
| Inchi | InChI=1S/C8H8O4/c1-2-4-7(11)5(9)3-6(10)8(4)12/h3,9,12H,2H2,1H3 |
| Smiles | CCC1=C(C(=O)C=C(C1=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all