1-Bromo-3-iodoacetone
PubChem CID: 129681956
Connections displayed (default: 10).
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| Compound Synonyms | 1-bromo-3-iodoacetone, 1-Bromo-3-iodo-2-propanone, CHEBI:179069, DTXSID001311165, 1-BROMO-3-IODOPROPAN-2-ONE, 59227-98-4 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Description | Minor component of the essential oil of the edible Hawaiian red alga Asparagopsis taxiformis |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 54.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-bromo-3-iodopropan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C3H4BrIO |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMHCIXGATYNJNH-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.612 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.139 |
| Synonyms | 1-Bromo-3-iodoacetone |
| Compound Name | 1-Bromo-3-iodoacetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 261.849 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 261.849 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 262.87 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2324063999999995 |
| Inchi | InChI=1S/C3H4BrIO/c4-1-3(6)2-5/h1-2H2 |
| Smiles | C(C(=O)CI)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