Dataset

PEtOx 70k.1d

Chemical Info

InChI	InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
SMILES	CCC1=NCCO1
InChI Key	NYEZZYQZRQDLEH-UHFFFAOYSA-N

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p68.s511.d2599
License URL	https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source	https://nmrxiv.org/D2599
Version
Author
Maintainer
Language	english
MetadataCreated	2025-02-03T16:22:42.723693
MetadataModified	2025-02-03T16:22:42.723700
MetadataPublished	2024-06-14 10:54:04

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	NMR solvent : D2O acquisition nucleus : 1H NMR spectrum by dimensionality : 1 NMR probe : Z116098_0618 (PA BBO 400S1 BBF-H-D-05 Z SP) Temperature : 298.1274 K magnetic field strength : 9.398161044985478 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : zg30 Spectral Width : 30.0366276301356 number of data points : 9 points relaxation time measurement : 0.1 seconds

Data-Source Molecule ID	Data-Source
CB6264718	ChemicalBook
10431-98-8	ACToR
481191	eMolecules
B8CD92T4P5	FDA SRS
114730-76-6	ACToR
15194252	PubChem: Thomson Pharma
66412	PubChem
SCHEMBL25266	SureChEMBL
HMDB0245112	Human Metabolome Database
J24.393K	Nikkaji
20051796	NMRShiftDB
DTXSID9065075	EPA CompTox Dashboard
ZINC000001722614	ZINC
The data in this table is sourced from UniChem at EBI.