Dataset

1H nuclear magnetic resonance spectroscopy (1H NMR)

Chemical Info

InChI	InChI=1S/C8H6Br2O3/c1-3(11)6-7(12)4(9)2-5(10)8(6)13/h2,12-13H,1H3
SMILES	CC(=O)c1c(O)c(Br)cc(c1O)Br
InChI Key	GHPWLLSLLWHDPT-UHFFFAOYSA-N
Exact Mass	309.939 g/mol

Data and Resources

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Metadata Information

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• Molecule Data-Sources

Field	Value
DOI	10.14272/GHPWLLSLLWHDPT-UHFFFAOYSA-N/CHMO0000593
License URL
Source	https://www.chemotion-repository.net/inchikey/GHPWLLSLLWHDPT-UHFFFAOYSA-N/CHMO0000593
Version
Author	Simone Gräßle
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-08T04:35:58.568652
MetadataModified	2024-09-23T09:26:56.264733
MetadataPublished	2024-08-30

Field	Value
Measurement Technique	1H nuclear magnetic resonance spectroscopy
Measurement Variables	temperature : 300.0 K PULPROG : zg30 number of scans : 16 scans title : SG-V4075(10-20) date : 20240111 starting time : 15.26 h instrument : spect label : SG-3482 id : 290385 Solvent : chloroform-D1 (CDCl3)

Data-Source Molecule ID	Data-Source
5314959	PubChem
CHEMBL3274348	ChEMBL
The data in this table is sourced from UniChem at EBI.