Dataset
![molecular Image]()
1H nuclear magnetic resonance spectroscopy (1H NMR)
Chemical Info
| InChI | InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
|---|---|
| SMILES | O=CCc1ccccc1 |
| InChI Key | DTUQWGWMVIHBKE-UHFFFAOYSA-N |
| Molecular Formula | C8H8O |
| Exact Mass | 120.149 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/DTUQWGWMVIHBKE-UHFFFAOYSA-N/CHMO0000593 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/DTUQWGWMVIHBKE-UHFFFAOYSA-N/CHMO0000593 |
| Version | |
| Author | Michael Konstantinos Bogdos |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T08:00:38.918828 |
| MetadataModified | 2024-09-07T23:53:05.563744 |
| MetadataPublished | 2022-11-21 |
| Field | Value |
|---|---|
| Measurement Technique | 1H nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| C00601 | KEGG Ligand |
| HY1 | PDBe |
| 16424 | ChEBI |
| CHEMBL1233464 | ChEMBL |
| DB02178 | DrugBank |
| 478134 | eMolecules |
| 16424 | Rhea |
| CB7852954 | ChemicalBook |
| 108739 | Brenda |
| 218814 | Brenda |
| 38599 | Brenda |
| 36194 | Brenda |
| HMDB0006236 | Human Metabolome Database |
| 23159 | Brenda |
| 769 | Brenda |
| 43194 | Brenda |
| 16761 | Brenda |
| 17670 | Brenda |
| 153698 | Brenda |
| MTBLC16424 | Metabolights |
| SCHEMBL18972 | SureChEMBL |
| 122-78-1 | ACToR |
| pacald | Recon |
| 14769316 | PubChem: Thomson Pharma |
| U8J5PLW9MR | FDA SRS |
| PD008156 | ProbesDrugs |
| 24507 | Brenda |
| HY-W010489 | MedChemExpress |
| DTXSID3021483 | EPA CompTox Dashboard |
| ZINC000000895323 | ZINC |
| PHENYLACETALDEHYDE | rxnorm |
| 10024902 | NMRShiftDB |
| J2.494E | Nikkaji |
| MCULE-3725701027 | Mcule |
| MolPort-001-780-108 | MolPort |
| 998 | PubChem |
| The data in this table is sourced from UniChem at EBI. | |