BPV
Bromopyruvate
| Created: | 2009-06-10 |
| Last modified: | 2020-05-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 10 |
| Chiral Atom Count | 0 |
| Bond Count | 9 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | Bromopyruvate |
| Synonyms | Bromopyruvic acid; 3-bromo-2-oxopropanoic acid |
| Systematic Name (OpenEye OEToolkits) | 3-bromo-2-oxo-propanoic acid |
| Formula | C3 H3 Br O3 |
| Molecular Weight | 166.958 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | BrCC(=O)C(=O)O |
| SMILES | CACTVS | 3.341 | OC(=O)C(=O)CBr |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(=O)C(=O)O)Br |
| Canonical SMILES | CACTVS | 3.341 | OC(=O)C(=O)CBr |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C(C(=O)C(=O)O)Br |
| InChI | InChI | 1.03 | InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) |
| InChIKey | InChI | 1.03 | PRRZDZJYSJLDBS-UHFFFAOYSA-N |
Drug Info: DrugBank
| DrugBank ID | DB17135 |
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| Name | Bromopyruvate |
| Groups | investigational |
| Synonyms |
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| Categories |
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| CAS number | 1113-59-3 |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 70684 |
| ChEMBL | CHEMBL177837 |
| ChEBI | CHEBI:131461, CHEBI:95046 |
