Dataset

correlation spectroscopy (COSY)

Chemical Info

InChI	InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
SMILES	OCCCCCl
InChI Key	HXHGULXINZUGJX-UHFFFAOYSA-N
Exact Mass	108.567 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0000599
License URL
Source	https://www.chemotion-repository.net/inchikey/HXHGULXINZUGJX-UHFFFAOYSA-N/CHMO0000599
Version
Author	Jana Barylko
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:21:22.160102
MetadataModified	2024-09-23T09:25:48.565974
MetadataPublished	2024-08-07

Field	Value
Measurement Technique	correlation spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : cosygpppqf number of scans : 1 scans title : JBA-CCP-C621_1 date : 20240403 starting time : 14.06 h instrument : spect label : JBA-4 id : 119353 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
87310	ChEBI
91667	Brenda
MCULE-3507644812	Mcule
DTXSID2061301	EPA CompTox Dashboard
ZINC000001712476	ZINC
13569	PubChem
J35.120B	Nikkaji
HMDB0246381	Human Metabolome Database
MolPort-001-757-740	MolPort
CHEMBL2260957	ChEMBL
SCHEMBL1041	SureChEMBL
490942	eMolecules
928-51-8	ACToR
42EI3I5AY0	FDA SRS
15194315	PubChem: Thomson Pharma
CB5100347	ChemicalBook
43431	Brenda
MTBLC87310	Metabolights
10016642	NMRShiftDB
The data in this table is sourced from UniChem at EBI.