Dataset

ORTHO-CHLOROBENZOIC ACID

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP001007 contains the MS mass spectrum of ORTHO-CHLOROBENZOIC ACID with the InChIkey IKCLCGXPQILATA-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
SMILES	OC(=O)c(c1)c(Cl)ccc1
InChI Key	IKCLCGXPQILATA-UHFFFAOYSA-N
Molecular Formula	C7H5ClO2
Exact Mass	155.998 g/mol

Data and Resources

ORTHO-CHLOROBENZOIC ACIDHTML
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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-JP001007
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:55:34.971629
MetadataModified	2024-01-11T15:55:35.125022
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
8P0867193V	FDA SRS
15146952	PubChem: Thomson Pharma
118-91-2	ACToR
SCHEMBL367	SureChEMBL
8374	PubChem
20097205	NMRShiftDB
HMDB0245065	Human Metabolome Database
J26.900J	Nikkaji
MCULE-1696137032	Mcule
ZINC000000330133	ZINC
CLBZAC	CCDC
DTXSID4024771	EPA CompTox Dashboard
50160	Brenda
6421	Brenda
137298	Brenda
134086	Brenda
MTBLC30793	Metabolights
CB6463683	ChemicalBook
480988	eMolecules
C02357	KEGG Ligand
CHEMBL115243	ChEMBL
30793	ChEBI
The data in this table is sourced from UniChem at EBI.