Dataset

infrared absorption spectroscopy (IR)

Chemical Info

InChI	InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
SMILES	COc1cc(OC)c2c(c1)oc(=O)cc2
InChI Key	NXJCRELRQHZBQA-UHFFFAOYSA-N
Molecular Formula	C11H10O4
Exact Mass	206.195 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/NXJCRELRQHZBQA-UHFFFAOYSA-N/IR
License URL
Source	https://www.chemotion-repository.net/inchikey/NXJCRELRQHZBQA-UHFFFAOYSA-N/IR
Version
Author	Stefan Bräse
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T01:27:39.318613
MetadataModified	2024-09-07T15:38:33.505457
MetadataPublished	2019-06-27
Related Molecule

Field	Value
Measurement Technique	infrared absorption spectroscopy
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL516577	SureChEMBL
20207462	NMRShiftDB
MCULE-8767481325	Mcule
92946	Brenda
HMDB0032952	Human Metabolome Database
CB2332266	ChemicalBook
PD001622	ProbesDrugs
JWE1QQ247N	FDA SRS
15042853	PubChem: Thomson Pharma
487-06-9	ACToR
LSM-24938	LINCS
479149	eMolecules
CHEMBL481049	ChEMBL
HY-N7085	MedChemExpress
TEVMIR	CCDC
93217	BindingDB
113528	ChEBI
ZINC000000057754	ZINC
J6.016J	Nikkaji
DTXSID1041421	EPA CompTox Dashboard
2775	PubChem
The data in this table is sourced from UniChem at EBI.