Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C17H22Cl3NO9/c1-5-6-26-15-12(21-16(25)17(18,19)20)14(29-10(4)24)13(28-9(3)23)11(30-15)7-27-8(2)22/h5,11-15H,1,6-7H2,2-4H3,(H,21,25)/t11-,12-,13-,14-,15-/m1/s1
SMILES	C=CCO[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1NC(=O)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
InChI Key	XFNLWZCTEDTRGB-KJWHEZOQSA-N
Molecular Formula	C17H22Cl3NO9
Exact Mass	490.717 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/XFNLWZCTEDTRGB-KJWHEZOQSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/XFNLWZCTEDTRGB-KJWHEZOQSA-N/IR
Version
Author	Benjamin Goerling
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-06T22:32:45.792591
MetadataModified	2024-09-07T11:51:10.488759
MetadataPublished	2014-05-27

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
J2.619.045B	Nikkaji
KELWAC	CCDC
SCHEMBL2805595	SureChEMBL
67541844	PubChem
The data in this table is sourced from UniChem at EBI.