Dataset

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

Chemical Info

InChI	InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
SMILES	O=Cc1ccc(cc1)Cl
InChI Key	AVPYQKSLYISFPO-UHFFFAOYSA-N
Exact Mass	140.567 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001150
License URL
Source	https://www.chemotion-repository.net/inchikey/AVPYQKSLYISFPO-UHFFFAOYSA-N/CHMO0001150
Version
Author	Sylvia Vanderheiden-Schroen
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T02:13:48.255416
MetadataModified	2024-09-23T09:20:40.461511
MetadataPublished	2024-01-12

Field	Value
Measurement Technique	1H–1H correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : SVS-CCP-2425 date : 20231212 starting time : 7.53 h instrument : spect label : CCP-2301 id : 139539 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
20096853	NMRShiftDB
MCULE-4973481070	Mcule
7726	PubChem
14769402	PubChem: Thomson Pharma
104-88-1	ACToR
SCHEMBL1919	SureChEMBL
137031	Brenda
124480	Brenda
2129	Brenda
55801	Brenda
9346	Brenda
CB2316334	ChemicalBook
58060	Brenda
478769	eMolecules
CHEMBL1474	ChEMBL
C06648	KEGG Ligand
DTXSID2021860	EPA CompTox Dashboard
ZINC000000896325	ZINC
J96.206F	Nikkaji
YICFAR	CCDC
HMDB0246392	Human Metabolome Database
E67727UP9Z	FDA SRS
The data in this table is sourced from UniChem at EBI.