Dataset

PHENOL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP003415 contains the MS mass spectrum of PHENOL with the InChIkey ISWSIDIOOBJBQZ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
SMILES	Oc(c1)cccc1
InChI Key	ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Molecular Formula	C6H6O
Exact Mass	94.042 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP003415
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:57:58.260579
MetadataModified	2024-01-11T15:57:58.429092
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL14060	ChEMBL
IPH	PDBe
15882	ChEBI
C00146	KEGG Ligand
C15584	KEGG Ligand
DB03255	DrugBank
475725	eMolecules
PHENOL	CCDC
MCULE-9943948107	Mcule
J2.873H	Nikkaji
20036223	NMRShiftDB
SCHEMBL48	SureChEMBL
108-95-2	ACToR
73607-76-8	ACToR
15170419	PubChem: Thomson Pharma
339NCG44TV	FDA SRS
phenol	Atlas
253560	Brenda
PD009382	ProbesDrugs
20488062	PubChem
PA450913	PharmGKB
996	PubChem
1336-35-2	ACToR
27073-41-2	ACToR
61788-41-8	ACToR
63496-48-0	ACToR
ZINC000005133329	ZINC
26187	BindingDB
CB2852025	ChemicalBook
CB61017625	ChemicalBook
PHENOL	DailyMed
CHLORASEPTIC	rxnorm
PHENOLATE SODIUM	rxnorm
LIQUEFIED PHENOL	rxnorm
PHENOL	rxnorm
PHENOL	clinicaltrials
109048	Brenda
DTXSID5021124	EPA CompTox Dashboard
4266	DrugCentral
107024	Brenda
MTBLC15882	Metabolights
109195	Brenda
107025	Brenda
phenol	DailyMed
CB4362168	ChemicalBook
15882	Rhea
HMDB0000228	Human Metabolome Database
249	Brenda
The data in this table is sourced from UniChem at EBI.