Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)\n\n

Chemical Info

molecular Image
InChI InChI=1S/C9H8O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3,(H,10,11)
SMILES COC(=O)c1cccc(c1)C(=O)O
InChI Key WMZNGTSLFSJHMZ-UHFFFAOYSA-N
Molecular Formula C9H8O4
Exact Mass 180.157 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.14272/WMZNGTSLFSJHMZ-UHFFFAOYSA-N/CHMO0000593
License URL
Source https://www.chemotion-repository.net/inchikey/WMZNGTSLFSJHMZ-UHFFFAOYSA-N/CHMO0000593
Version
Author Sylvain Grosjean
Maintainer Chemotion Repository
Language english
MetadataCreated 2024-09-07T03:15:56.398913
MetadataModified 2024-09-07T18:06:07.823358
MetadataPublished 2020-05-07
Related Molecule
Field Value
Measurement Technique 1H nuclear magnetic resonance spectroscopy
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL39797 SureChEMBL
520670 eMolecules
15243633 PubChem: Thomson Pharma
1877-71-0 ACToR
DTXSID00345100 EPA CompTox Dashboard
J25.884I Nikkaji
75742 Brenda
ZINC000000404191 ZINC
CB3387692 ChemicalBook
601880 PubChem
MCULE-7852410862 Mcule
The data in this table is sourced from UniChem at EBI.