1,1,1,3-Tetrabromopropan-2-one
PubChem CID: 54445199
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | tetrabromoacetone, 1,1,1,3-Tetrabromopropan-2-one, 62874-50-4, DTXSID30711394, SCHEMBL2169853, DTXCID80662140, WQZLUKNOWXXMFL-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 93.9 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,1,3-tetrabromopropan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C3H2Br4O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQZLUKNOWXXMFL-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.217 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.388 |
| Compound Name | 1,1,1,3-Tetrabromopropan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.68 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.684 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 373.66 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9777168 |
| Inchi | InChI=1S/C3H2Br4O/c4-1-2(8)3(5,6)7/h1H2 |
| Smiles | C(C(=O)C(Br)(Br)Br)Br |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ainsliaea Dissecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients