Dataset
![molecular Image]()
mass spectrometry (MS)
Chemical Info
| InChI | InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11) |
|---|---|
| SMILES | COC(=O)c1ccc(cc1)C(=O)O |
| InChI Key | REIDAMBAPLIATC-UHFFFAOYSA-N |
| Molecular Formula | C9H8O4 |
| Exact Mass | 180.157 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/REIDAMBAPLIATC-UHFFFAOYSA-N/CHMO0000470 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/REIDAMBAPLIATC-UHFFFAOYSA-N/CHMO0000470 |
| Version | |
| Author | Sylvain Grosjean |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T03:16:15.069086 |
| MetadataModified | 2024-09-07T18:06:33.296371 |
| MetadataPublished | 2020-05-13 |
| Field | Value |
|---|---|
| Measurement Technique | mass spectrometry |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CHEMBL3560150 | ChEMBL |
| DTXSID1027425 | EPA CompTox Dashboard |
| QIYRUO | CCDC |
| J570C | Nikkaji |
| ZINC000000163686 | ZINC |
| 153968 | Brenda |
| CB6424370 | ChemicalBook |
| 1679-64-7 | ACToR |
| 497927 | eMolecules |
| 14748354 | PubChem: Thomson Pharma |
| SCHEMBL63466 | SureChEMBL |
| 20044849 | NMRShiftDB |
| G2T5130M28 | FDA SRS |
| 15513 | PubChem |
| MCULE-3269682275 | Mcule |
| The data in this table is sourced from UniChem at EBI. | |