Dataset

mass spectrometry (MS)

Chemical Info

InChI	InChI=1S/C8H6N2O2/c11-7-8(12)10-6-4-2-1-3-5(6)9-7/h1-4H,(H,9,11)(H,10,12)
SMILES	O=c1[nH]c2ccccc2[nH]c1=O
InChI Key	ABJFBJGGLJVMAQ-UHFFFAOYSA-N
Molecular Formula	C8H6N2O2
Exact Mass	162.145 g/mol

Data and Resources

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Metadata Information

• Additional
• Measurement
• Molecule Data-Sources

Field	Value
DOI	10.14272/ABJFBJGGLJVMAQ-UHFFFAOYSA-N/CHMO0000470.1
License URL
Source	https://www.chemotion-repository.net/inchikey/ABJFBJGGLJVMAQ-UHFFFAOYSA-N/CHMO0000470.1
Version
Author	Jérôme Klein
Maintainer	Chemotion Repository
Language	english
MetadataCreated	2024-09-07T02:48:45.958053
MetadataModified	2024-09-07T17:28:57.040139
MetadataPublished	2020-04-07

Field	Value
Measurement Technique	mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB0158358	ChemicalBook
DTXSID9065946	EPA CompTox Dashboard
50008752	BindingDB
HQOXDO	CCDC
J48.373G	Nikkaji
CHEMBL282672	ChEMBL
27491	PubChem
6287-20-3	ACToR
49838639	PubChem: Thomson Pharma
15315452	PubChem: Thomson Pharma
16608322	PubChem: Thomson Pharma
711382	eMolecules
481949	eMolecules
ZINC000018182210	ZINC
CB7158357	ChemicalBook
APO55IZ9E1	FDA SRS
MCULE-6753530638	Mcule
20050520	NMRShiftDB
SCHEMBL239920	SureChEMBL
The data in this table is sourced from UniChem at EBI.