1,1-Dibromo-3-iodopropan-2-one
PubChem CID: 23426733
Connections displayed (default: 10).
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| Compound Synonyms | 1,1-dibromo-3-iodopropan-2-one, 1,1-Dibromo-3-iodo-2-propanone, 59227-99-5, 1,1-Dibromo-3-iodoacetone, DTXSID90633987, CHEBI:184490 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Minor component of the essential oil of the edible Hawaiian red algae, Asparagopsis taxiformis and Asparagopsis armata |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 73.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-dibromo-3-iodopropan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C3H3Br2IO |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDPFVNCNMONXIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.201 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.965 |
| Synonyms | 1,1-Dibromo-3-iodoacetone |
| Compound Name | 1,1-Dibromo-3-iodopropan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.757 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.76 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 341.77 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2822616 |
| Inchi | InChI=1S/C3H3Br2IO/c4-3(5)2(7)1-6/h3H,1H2 |
| Smiles | C(C(=O)C(Br)Br)I |
| 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