Dataset
![molecular Image]()
13C nuclear magnetic resonance spectroscopy (13C NMR)
Chemical Info
| InChI | InChI=1S/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2 |
|---|---|
| SMILES | BrCC(=O)c1ccccc1 |
| InChI Key | LIGACIXOYTUXAW-UHFFFAOYSA-N |
| Molecular Formula | C8H7BrO |
| Exact Mass | 199.045 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/LIGACIXOYTUXAW-UHFFFAOYSA-N/CHMO0000595 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/LIGACIXOYTUXAW-UHFFFAOYSA-N/CHMO0000595 |
| Version | |
| Author | Simone Gräßle |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2025-02-04T13:27:42.545155 |
| MetadataModified | 2025-02-04T13:27:42.545161 |
| MetadataPublished | 2025-01-08 |
| Related Molecule |
| Field | Value |
|---|---|
| Measurement Technique | 13C nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL102953 | ChEMBL |
| 51846 | ChEBI |
| CB6305185 | ChemicalBook |
| 7875 | BindingDB |
| URELEJ | CCDC |
| J4.874G | Nikkaji |
| FL0 | PDBe |
| ZINC000000331704 | ZINC |
| DTXSID2049426 | EPA CompTox Dashboard |
| SCHEMBL19331717 | SureChEMBL |
| 123540 | Brenda |
| 107036 | Brenda |
| 218162 | Brenda |
| MTBLC51846 | Metabolights |
| 109412 | Brenda |
| 20096924 | NMRShiftDB |
| MCULE-7283563738 | Mcule |
| 6259 | PubChem |
| 257634 | Brenda |
| PD136239 | ProbesDrugs |
| 15219987 | PubChem: Thomson Pharma |
| SCHEMBL7621 | SureChEMBL |
| 70-11-1 | ACToR |
| 754Y0U325I | FDA SRS |
| 479087 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |