Dataset

1H--1H correlation spectroscopy (1H-1H COSY)

Chemical Info

InChI	InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
SMILES	COc1cccc(c1)C=O
InChI Key	WMPDAIZRQDCGFH-UHFFFAOYSA-N
Molecular Formula	C8H8O2
Exact Mass	136.148 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/WMPDAIZRQDCGFH-UHFFFAOYSA-N/CHMO0001150
License URL
Source	https://www.chemotion-repository.net/inchikey/WMPDAIZRQDCGFH-UHFFFAOYSA-N/CHMO0001150
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:12:54.973422
MetadataModified	2024-09-08T04:12:54.973428
MetadataPublished	2024-07-15

Field	Value
Measurement Technique	1H–1H correlation spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL22585	ChEMBL
480395	eMolecules
11569	PubChem
PD158250	ProbesDrugs
591-31-1	ACToR
14891543	PubChem: Thomson Pharma
5991-31-1	ACToR
SCHEMBL23188	SureChEMBL
MCULE-4954380096	Mcule
10024789	NMRShiftDB
J6.757A	Nikkaji
8ZAO7S0IVH	FDA SRS
DTXSID5044447	EPA CompTox Dashboard
ZINC000001676373	ZINC
HY-W007346	MedChemExpress
91497	Brenda
32673	Brenda
124430	Brenda
1856	Brenda
34541	Brenda
140996	Brenda
137005	Brenda
11137	Brenda
HMDB0031459	Human Metabolome Database
MTBLC136805	Metabolights
CB9729111	ChemicalBook
136805	ChEBI
The data in this table is sourced from UniChem at EBI.