Dataset

Propylparaben

This MassBank record with Accession MSBNK-Athens_Univ-AU237204 contains the MS2 mass spectrum of Propylparaben with the InChIkey QELSKZZBTMNZEB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
SMILES	CCCOC(=O)C1=CC=C(O)C=C1
InChI Key	QELSKZZBTMNZEB-UHFFFAOYSA-N
Molecular Formula	C10H12O3
Exact Mass	180.079 g/mol

Data and Resources

PropylparabenHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU237204
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:50:26.489481
MetadataModified	2024-01-11T09:50:26.633925
MetadataPublished	2019-05-30

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL194014	ChEMBL
519823	eMolecules
7175	PubChem
SCHEMBL977	SureChEMBL
20044839	NMRShiftDB
MCULE-6661199693	Mcule
DUPKAB	CCDC
36M	PDBe
J3.943H	Nikkaji
PD013668	ProbesDrugs
127321	Brenda
32063	ChEBI
14772737	PubChem: Thomson Pharma
94-13-3	ACToR
59593-07-6	ACToR
Z8IX2SC1OH	FDA SRS
DTXSID4022527	EPA CompTox Dashboard
2307	DrugCentral
ZINC000001586788	ZINC
70190	BindingDB
PROPYLPARABEN	DailyMed
PROPYLPARABEN SODIUM	rxnorm
PROPYLPARABEN	rxnorm
PROPYL PARAHYDROXYBENZOATE	clinicaltrials
PROPYLPARABEN	clinicaltrials
PROPYLPARABEN SODIUM	clinicaltrials
NIPAZOL	clinicaltrials
HY-N2026	MedChemExpress
198914	Brenda
propylparaben	DailyMed
HMDB0032574	Human Metabolome Database
62702	Brenda
54719	Brenda
DB14177	DrugBank
CB0176673	ChemicalBook
The data in this table is sourced from UniChem at EBI.