1,1-Dibromo-2-propanone
PubChem CID: 540118
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| Compound Synonyms | 1,1-Dibromoacetone, 1,1-Dibromopropanone, 1,1-dibromopropan-2-one, 867-54-9, 1,1-Dibromo-2-propanone, 1,1-Dibromopropanone 1,1-Dibromoacetone, DTXSID9021558, dibromopropanone, DIBROMOACETONE, 1,1-Dibromoacetone #, 2-Propanone, 1,1-dibromo-, SCHEMBL647006, DTXCID801558, J624SZ77MM, CHEBI:184707, AKOS015918448, DB-336900, HY-133622, CS-0128448, NS00004908, EN300-6998405 |
|---|---|
| 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 and of Falkenbergia rufolanosa |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-dibromopropan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C3H4Br2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZABBFAHZPHMIJC-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.26 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.117 |
| Synonyms | 1,1-Dibromoacetone, 1,1-dibromopropanone, 1,1-dibromopropanone 1,1-dibromoacetone |
| Compound Name | 1,1-Dibromo-2-propanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 215.861 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 213.863 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 215.87 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1393063999999997 |
| Inchi | InChI=1S/C3H4Br2O/c1-2(6)3(4)5/h3H,1H3 |
| Smiles | CC(=O)C(Br)Br |
| Nring | 4.0 |
| 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