Dataset

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

Chemical Info

InChI	InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+
SMILES	CCOC(=O)/C=C/C(=O)OCC
InChI Key	IEPRKVQEAMIZSS-AATRIKPKSA-N
Molecular Formula	C8H12O4
Exact Mass	172.178 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/IEPRKVQEAMIZSS-AATRIKPKSA-N/CHMO0001150
License URL
Source	https://www.chemotion-repository.net/inchikey/IEPRKVQEAMIZSS-AATRIKPKSA-N/CHMO0001150
Version
Author	Grace Hunt
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:24:32.456178
MetadataModified	2024-09-08T04:24:32.456183
MetadataPublished	2024-08-07

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

Data-Source Molecule ID	Data-Source
HY-W010056	MedChemExpress
DTXSID7027253	EPA CompTox Dashboard
ZINC000003860363	ZINC
87388	ChEBI
MTBLC87388	Metabolights
CB6220839	ChemicalBook
CB5772427	ChemicalBook
J43.455H	Nikkaji
CHEMBL3187857	ChEMBL
CIGLAG	CCDC
J520.492E	Nikkaji
SCHEMBL42602	SureChEMBL
10016870	NMRShiftDB
15237840	PubChem: Thomson Pharma
5WBU5A3E8A	FDA SRS
623-91-6	ACToR
638144	PubChem
141-05-9	ACToR
PD158270	ProbesDrugs
513597	eMolecules
The data in this table is sourced from UniChem at EBI.