Dataset

Nicotinic acid, 59-67-6.dept

Nicotinic acid, 59-67-6

InChI	InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
SMILES	O=C(O)C1=CN=CC=C1
InChI Key	PVNIIMVLHYAWGP-UHFFFAOYSA-N
Molecular Formula	C6H5NO2
Exact Mass	123.110 g/mol

Data and Resources

Field	Value
DOI	10.57992/nmrxiv.p12.s73.d422
License URL	https://creativecommons.org/licenses/by/4.0/legalcode
Source	https://nmrxiv.org/D422
Version
Author	Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language	english
MetadataCreated	2024-04-22T15:27:26.890737
MetadataModified	2024-09-23T09:27:30.319075
MetadataPublished	2022-11-09 09:57:24

Field	Value
Measurement Technique	distortionless enhancement with polarization transfer
Measurement Variables	NMR solvent : MeOD acquisition nucleus : ['13C'] NMR spectrum by dimensionality : 1 NMR probe : 5 mm PABBO BB-1H/19F/D Z-GRD Z129133/0001 Temperature : 298.0234 K magnetic field strength : 16.441106362506158 Tesla number of scans : 16 scans nuclear magnetic resonance pulse sequence : deptsp Spectral Width : 253.539406748764 number of data points : 7 points relaxation time measurement : 2.2 seconds

Data-Source Molecule ID	Data-Source
117629482	PubChem
DTXSID1020932	EPA CompTox Dashboard
2835	DrugCentral
ZINC000000001795	ZINC
23515	BindingDB
NIACIN	DailyMed
NIACOR	rxnorm
NIACIN	rxnorm
NIASPAN	rxnorm
NIACIN	clinicaltrials
NIACOR	clinicaltrials
WAMPOCAP	clinicaltrials
NIASPAN	clinicaltrials
NICOTINIC ACID	clinicaltrials
NICOLAR	clinicaltrials
HY-B0143	MedChemExpress
43365	Brenda
221654	Brenda
niacin	DailyMed
CB0276607	ChemicalBook
51559	Brenda
HMDB0001488	Human Metabolome Database
1282	Brenda
107144	Brenda
1029	Brenda
MTBLC15940	Metabolights
11184	Brenda
171408	Brenda
43567	Brenda
50899	Brenda
143710	Brenda
145298	Brenda
45153	Brenda
938	PubChem
PD001840	ProbesDrugs
SCHEMBL16147135	SureChEMBL
nicotinic acid	Atlas
2679MF687A	FDA SRS
LSM-4676	LINCS
123574-58-3	ACToR
59-67-6	ACToR
PA450617	PharmGKB
Niacin(Nicotinic-acid)	Selleck
15146539	PubChem: Thomson Pharma
J2.809F	Nikkaji
MCULE-3788394698	Mcule
SCHEMBL1433	SureChEMBL
NICOAC	CCDC
20027733	NMRShiftDB
CHEMBL573	ChEMBL
15940	ChEBI
1594	Guide to Pharmacology
1588	Guide to Pharmacology
DB00627	DrugBank
C00253	KEGG Ligand
87550957	PubChem: Drugs of the Future
NIO	PDBe
SAM002554917	NIH Clinical Collection
503323	eMolecules
28295293	eMolecules
The data in this table is sourced from UniChem at EBI.