Dataset
![molecular Image]()
mass spectrometry (MS)
Chemical Info
| InChI | InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) |
|---|---|
| SMILES | O=c1ccc2c([nH]1)cccc2 |
| InChI Key | LISFMEBWQUVKPJ-UHFFFAOYSA-N |
| Molecular Formula | C9H7NO |
| Exact Mass | 145.158 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/LISFMEBWQUVKPJ-UHFFFAOYSA-N/CHMO0000470 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/LISFMEBWQUVKPJ-UHFFFAOYSA-N/CHMO0000470 |
| Version | |
| Author | Laura Holzhauer |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T08:23:23.194956 |
| MetadataModified | 2024-09-08T00:22:44.558472 |
| MetadataPublished | 2023-02-11 |
| Field | Value |
|---|---|
| Measurement Technique | mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| J4.598E | Nikkaji |
| 50366034 | BindingDB |
| DTXSID1058769 | EPA CompTox Dashboard |
| HXQUIO | CCDC |
| CB5730153 | ChemicalBook |
| CHEMBL186422 | ChEMBL |
| DB04745 | DrugBank |
| C06338 | KEGG Ligand |
| 18289 | ChEBI |
| OCH | PDBe |
| 16365 | ChEBI |
| C06415 | KEGG Ligand |
| ZINC000008579298 | ZINC |
| CB2730152 | ChemicalBook |
| 16365 | Rhea |
| 6429 | Brenda |
| 30890 | Brenda |
| 18289 | Rhea |
| 19945 | Brenda |
| 97065 | Brenda |
| MTBLC16365 | Metabolights |
| MTBLC18289 | Metabolights |
| 10023501 | NMRShiftDB |
| MCULE-5331233860 | Mcule |
| 6038 | PubChem |
| PD006430 | ProbesDrugs |
| CB4497671 | ChemicalBook |
| 803BHY7QWU | FDA SRS |
| 14818270 | PubChem: Thomson Pharma |
| 493-62-9 | ACToR |
| 104534-80-7 | ACToR |
| 70254-42-1 | ACToR |
| 1321-40-0 | ACToR |
| 15219149 | PubChem: Thomson Pharma |
| SCHEMBL8621 | SureChEMBL |
| 2731012 | eMolecules |
| 493486 | eMolecules |
| The data in this table is sourced from UniChem at EBI. | |