Dibromoacetic Acid
PubChem CID: 12433
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| Compound Synonyms | DIBROMOACETIC ACID, 631-64-1, 2,2-dibromoacetic acid, Acetic acid, dibromo-, Dibromoacetate, Dibromoaceticacid, Dibromoethanoic acid, CCRIS 7636, 2,2-dibromoethanoic acid, UNII-7FUW62YY5L, EINECS 211-165-5, 7FUW62YY5L, DBAA, DTXSID1023815, CHEBI:90124, HSDB 7622, DTXCID203815, 10024-50-7, DIBROMOACETIC ACID [HSDB], DIBROMOACETIC ACID [IARC], DIBROMOACETIC ACID (IARC), CAS-631-64-1, Dibromoethanoate, 2,2-dibromoacetate, acetic acid, dibromo, 2,2-Dibromoethanoate, 2,2Dibromoacetic acid, Acetic acid, 2,2dibromo, Dibromoacetic acid, 97%, S29 - Haloacetic Acids, Acetic acid, 2,2-dibromo-, MLS001065597, SCHEMBL137199, CHEMBL449362, AAA63164, Tox21_202297, Tox21_303291, LMFA01090076, AKOS000119767, Dibromoacetic acid, analytical standard, NCGC00090913-01, NCGC00090913-02, NCGC00257152-01, NCGC00259846-01, AS-87648, SMR000568475, DB-054415, NS00008523, C20123, Q18533477, Dibromoacetic acid 1000 microg/mL in Methyl-tert-butyl ether, 211-165-5 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 6.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 60.6 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P46063, P10828, P00352, P04150, P11473, Q16236, P10145, P27695 |
| Iupac Name | 2,2-dibromoacetic acid |
| Prediction Hob | 1.0 |
| Target Id | NPT47, NPT46, NPT94 |
| Xlogp | 1.5 |
| Molecular Formula | C2H2Br2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIEILFNCEFEENQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.535 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.147 |
| Compound Name | Dibromoacetic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 217.84 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 215.842 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 217.84 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0507328 |
| Inchi | InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6) |
| Smiles | C(C(=O)O)(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;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