Dataset

PEtOx 218k.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

• PEtOx 218k.1dHTML
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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.57992/nmrxiv.p68.s509.d2576
License URL	https://creativecommons.org/licenses/by-sa/4.0/legalcode
Source	https://nmrxiv.org/D2576
Version
Author
Maintainer
Language	english
MetadataCreated	2025-02-03T16:20:22.690539
MetadataModified	2025-02-03T16:20:22.690545
MetadataPublished	2024-06-14 10:54:04
Related Molecule

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 : 298.0429 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
HMDB0245112	Human Metabolome Database
ZINC000001722614	ZINC
DTXSID9065075	EPA CompTox Dashboard
J24.393K	Nikkaji
15194252	PubChem: Thomson Pharma
10431-98-8	ACToR
B8CD92T4P5	FDA SRS
114730-76-6	ACToR
481191	eMolecules
CB6264718	ChemicalBook
66412	PubChem
SCHEMBL25266	SureChEMBL
20051796	NMRShiftDB
The data in this table is sourced from UniChem at EBI.