Bromoacetone
PubChem CID: 11715
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| Compound Synonyms | BROMOACETONE, 598-31-2, 1-Bromo-2-propanone, 1-bromopropan-2-one, Monobromoacetone, bromopropanone, Acetonyl bromide, 1-Bromoacetone, Martonite, 2-Propanone, 1-bromo-, Bromo-2-propanone, Bromomethyl methyl ketone, B-Stoff, Acetylmethyl bromide, bromo acetone, Acetyl methyl bromide, 2-Propanone, bromo-, alpha-Bromoacetone, BA (tear gas), RCRA waste number P017, 1-bromo-propan-2-one, .alpha.-Bromoacetone, HSDB 315, EINECS 209-928-2, 3O8L0EWR5Q, BRN 0741886, CHEBI:51845, CH3COCH2Br, BROMOACETONE [MI], CHEMBL1085947, DTXSID6060507, BROMOACETONE, (LIQUID), BROMOACETONE, [LIQUID], UN1569, RCRA waste no. P017, UNII-3O8L0EWR5Q, a-bromoacetone, Bromo2propanone, 1Bromo2propanone, bromo 2-propanone, 2Propanone, bromo, Bromoacetone solution, 2Propanone, 1bromo, Bromo-propan-2-one, propanone, 1-bromo-, UN 1569, .alpha.-Bromopropanone, 2-propanone, 1-bromo, ALPHA-BROMOPROPANONE, SCHEMBL56383, GTPL6293, 2-Propanone, 1-bromo-(9CI), DTXCID9042700, BCP06577, BDBM50318513, Bromoacetone [UN1569] [Poison], AKOS000210999, DB-005702, B0642, NS00034248, A832491, Q421365, 209-928-2 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 5.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 42.2 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75762 |
| Iupac Name | 1-bromopropan-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT346 |
| Xlogp | 0.7 |
| Molecular Formula | C3H5BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQFAIAKCILWQPZ-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.247 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.159 |
| Compound Name | Bromoacetone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 135.952 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.952 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.98 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0894511999999998 |
| Inchi | InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3 |
| Smiles | CC(=O)CBr |
| 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;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all