3,3-Dibromoprop-2-Enoic Acid
PubChem CID: 13250147
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| Compound Synonyms | 3,3-Dibromoacrylic acid, 1578-21-8, 3,3-Dibromoprop-2-enoic acid, 3,3-dibromopropenoic acid, 3,3-dibromo-2-propenoic acid, DTXSID30532001, 2-Propenoic acid, 3,3-dibromo-, MLS001076242, 3,3-Dibromoprop-2-enoicacid, CHEMBL1521683, SCHEMBL11689457, VWWPGQPTCCQNIO-UHFFFAOYSA-, DTXCID90482790, HMS2267P11, BAA57821, LMFA01090078, MFCD22054779, AKOS028113836, SMR000639128, DB-338992, HY-133653, CS-0128479, NS00133652, EN300-115394, G83783, Z1416198234, InChI=1/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7), 892-089-5 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q962Y6, P00811 |
| Iupac Name | 3,3-dibromoprop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C3H2Br2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWWPGQPTCCQNIO-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -0.553 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.195 |
| Compound Name | 3,3-Dibromoprop-2-Enoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 229.84 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 227.842 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 229.85 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.219701 |
| Inchi | InChI=1S/C3H2Br2O2/c4-2(5)1-3(6)7/h1H,(H,6,7) |
| Smiles | C(=C(Br)Br)C(=O)O |
| 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