Dataset
94-26-8.hmqc
Chemical Info
InChI | InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 |
---|---|
SMILES | CCCCOC(=O)C1=CC=C(O)C=C1 |
InChI Key | QFOHBWFCKVYLES-UHFFFAOYSA-N |
Molecular Formula | C11H14O3 |
Exact Mass | 194.230 g/mol |
Data and Resources
Metadata Information
Field | Value |
---|---|
DOI | 10.57992/nmrxiv.p1.s2.d10 |
License URL | https://creativecommons.org/licenses/by/4.0/legalcode |
Source | https://nmrxiv.org/D10 |
Version | |
Author | |
Maintainer | |
Language | english |
MetadataCreated | 2024-04-22T15:46:33.148003 |
MetadataModified | 2024-09-23T09:29:22.888434 |
MetadataPublished | 2022-10-27 12:43:59 |
Field | Value |
---|---|
Measurement Technique | heteronuclear multiple quantum coherence |
Measurement Variables |
|
Data-Source Molecule ID | Data-Source |
---|---|
CHEMBL459008 | ChEMBL |
519686 | eMolecules |
CB5466788 | ChemicalBook |
DB14084 | DrugBank |
HMDB0032575 | Human Metabolome Database |
9994 | Brenda |
54720 | Brenda |
198506 | Brenda |
23448 | BindingDB |
BUTYLPARABEN | rxnorm |
ZINC000001586769 | ZINC |
88542 | ChEBI |
DTXSID3020209 | EPA CompTox Dashboard |
HY-B1431 | MedChemExpress |
7184 | PubChem |
14772986 | PubChem: Thomson Pharma |
PD000233 | ProbesDrugs |
3QPI1U3FV8 | FDA SRS |
LSM-2161 | LINCS |
SCHEMBL3647 | SureChEMBL |
94-26-8 | ACToR |
8068-49-3 | ACToR |
27K | PDBe |
J2.842H | Nikkaji |
20097173 | NMRShiftDB |
MCULE-3352613586 | Mcule |
UDOMIL | CCDC |
The data in this table is sourced from UniChem at EBI. |