Dataset
![molecular Image]()
1H nuclear magnetic resonance spectroscopy (1H NMR)
Chemical Info
| InChI | InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3 |
|---|---|
| SMILES | COc1ccc(cc1)C(=O)C |
| InChI Key | NTPLXRHDUXRPNE-UHFFFAOYSA-N |
| Molecular Formula | C9H10O2 |
| Exact Mass | 150.174 g/mol |
Data and Resources
Metadata Information
| Field | Value |
|---|---|
| DOI | 10.14272/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000593 |
| License URL | |
| Source | https://www.chemotion-repository.net/inchikey/NTPLXRHDUXRPNE-UHFFFAOYSA-N/CHMO0000593 |
| Version | |
| Author | Michael Konstantinos Bogdos |
| Maintainer | Chemotion Repository |
| Language | english |
| MetadataCreated | 2024-09-07T08:01:09.630676 |
| MetadataModified | 2024-09-07T23:53:50.133565 |
| MetadataPublished | 2022-11-21 |
| Field | Value |
|---|---|
| Measurement Technique | 1H nuclear magnetic resonance spectroscopy |
| Measurement Variables |
| Data-Source Molecule ID | Data-Source |
|---|---|
| CB1132155 | ChemicalBook |
| 478440 | eMolecules |
| 86567 | ChEBI |
| HMDB0032570 | Human Metabolome Database |
| 8521 | Brenda |
| 144486 | Brenda |
| 68742 | Brenda |
| 15091059 | PubChem: Thomson Pharma |
| 0IRH2BR587 | FDA SRS |
| SCHEMBL41285 | SureChEMBL |
| 259053 | Brenda |
| 100-06-1 | ACToR |
| MCULE-1570220566 | Mcule |
| 10024793 | NMRShiftDB |
| 7476 | PubChem |
| O9F | PDBe |
| CHEMBL401912 | ChEMBL |
| YAJQIJ | CCDC |
| J5.163B | Nikkaji |
| DTXSID2044347 | EPA CompTox Dashboard |
| 50376209 | BindingDB |
| ZINC000000157405 | ZINC |
| The data in this table is sourced from UniChem at EBI. | |