OpenMolDB

C6H5-ONO

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_339	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[C6H5-ONO]	2.72	0.95	1.85	25.0	UV-vis spectroscopy	Emilia Iglesias 1998
[b-Cyclodextrin](1).[C6H5-ONO]	2.74	1.32	4.89	25.0	UV-vis spectroscopy	Emilia Iglesias 1998

C8NBr

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C672	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[C8NBr]	-2.97		7.0	25.0	titration microcalorimetry	De-Zhi Sun 2004

C9 acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
158.24	2	1	2.82				NT_b0106	None		Not checked

SMILES: CCCCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[C9 acid]	1.90	0.30	8.2	30.0	capillar zone electrophoresis	P. Gareil 1995

CH3(CH2)2CH2-ONO

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_340	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[CH3(CH2)2CH2-ONO]	1.70	0.30	1.85	25.0	UV-vis spectroscopy	Emilia Iglesias 1998

CH3(CH2)4CH2-ONO

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_341	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[CH3(CH2)4CH2-ONO]	2.15	0.48	1.85	25.0	UV-vis spectroscopy	Emilia Iglesias 1998

Calix[4]arene-based β-cyclodextrin dimer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0161	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[Calix[4]arene-based β-cyclodextrin dimer](1).[tetrakis(4-sulfonato)-tetraphenylporphyrin]	5.77	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin dimer](1).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	7.30	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin dimer](2).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	6.60	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin dimer](1).[p-Tert-butylbenzyl-functionalized m-pyridylporphyrins]	6.34	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin dimer](2).[p-Tert-butylbenzyl-functionalized m-pyridylporphyrins]	5.26	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001

Calix[4]arene-based β-cyclodextrin tetramer

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0162	None

SMILES:

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[Calix[4]arene-based β-cyclodextrin tetramer](1).[tetrakis(4-sulfonato)-tetraphenylporphyrin]	6.82	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](0.5).[tetrakis(4-sulfonato)-tetraphenylporphyrin]	5.91	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](1).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	9.70	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](2).[p-Tert-butylbenzyl-functionalized p-pyridylporphyrins]	6.70	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](1).[iron complex of tetrakis(4-sulfonato)-tetraphenylporphyrin]	6.15	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](1).[iron complex of tetrakis(4-sulfonato)-tetraphenylporphyrin]	6.23	7.0	25.0	UV-vis spectroscopy	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](0.5).[iron complex of tetrakis(4-sulfonato)-tetraphenylporphyrin]	5.23	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](0.5).[iron complex of tetrakis(4-sulfonato)-tetraphenylporphyrin]	5.32	7.0	25.0	UV-vis spectroscopy	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](1).[μ-oxo-dimer of the iron complex of tetrakis(4-sulfonato)-tetraphenylporphyrin]	7.18	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](1).[μ-oxo-dimer of the iron complex of tetrakis(4-sulfonato)-tetraphenylporphyrin]	7.15	7.0	25.0	UV-vis spectroscopy	Jurriaan Huskens 2001
[Calix[4]arene-based β-cyclodextrin tetramer](0.5).[μ-oxo-dimer of the iron complex of tetrakis(4-sulfonato)-tetraphenylporphyrin]	5.62	7.0	25.0	Microcalorimetry	Jurriaan Huskens 2001

Carbon tetrachloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
153.82	0	0	2.55				nt0142	None		Not checked

SMILES: ClC(Cl)(Cl)Cl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Carbon tetrachloride]	1.62			25.0		Kenneth A. Connors 1995

Carbon tetrachloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
153.82	0	0	2.55				nt1055	None		Not checked

SMILES: ClC(Cl)(Cl)Cl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Carbon tetrachloride]	2.18			25.0		Kenneth A. Connors 1995
[b-Cyclodextrin](1).[Carbon tetrachloride]	2.21		7.0	30.0	Solubility method, titration method	Sophie Fourmentin 2006

Carbon tetrachloride

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
153.82	0	0	2.55				SF_C144	None		Not checked

SMILES: ClC(Cl)(Cl)Cl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[Carbon tetrachloride]	2.34		7.0	30.0	Solubility method, titration method	Sophie Fourmentin 2006
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[Carbon tetrachloride]	2.38		7.0	30.0	Solubility method, titration method	Sophie Fourmentin 2006

Carboxyethylated-a-Cyclodextrin (DS ~3)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-1012.0	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxyethylated-a-Cyclodextrin (DS ~3)](1).[ferrocenemethanol]	3.32		7.0	25.0	X-band EPR measurements	Nada M. Dimitrijevic 2004

Carboxylated b-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0163	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxylated b-CD](1).[Costa-type complex (R=n-C6H13)]	4.25			25.0	1H-NMR	Hui-Lan Chen 2003

Carboxymethylated-b-Cyclodextrin (DS ~3.5)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					CY-2006.0	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[metoprolol]	2.56		5.0		HPLC	Jong-Seong Kang 2002
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[metoprolol]	2.39		4.0		UV	Jong-Seong Kang 2002
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[metoprolol]	2.37	1.28	4.0		CE	Jong-Seong Kang 2002
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Noradrenaline]	2.64				NMR	Seunho Jung 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	2.98	1.60	3.3	20.0	HPLC-method	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	3.55	2.82	4.4	20.0	HPLC-method	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	3.70	2.98	5.3	20.0	HPLC-method	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	2.96	2.08	6.0	20.0	HPLC-method	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	2.68	1.30	6.5	20.0	HPLC-method	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	2.52	1.43	3.3	20.0	Fluorescence spectroscopy	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	2.62	1.23	4.4	20.0	Fluorescence spectroscopy	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	2.88	1.67	5.3	20.0	Fluorescence spectroscopy	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	3.30	1.46	6.0	20.0	Fluorescence spectroscopy	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	3.31	2.14	6.5	20.0	Fluorescence spectroscopy	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[procaine hydrochloride]	2.96	1.76	7.5	20.0	Fluorescence spectroscopy	Martin M.F. Choi 2001
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[chlorambucil]	2.86	1.48	7.35	40.0	HPLC-method	Thorsteinn Loftsson 1998
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[indomethacin]	1.85	1.00	9.8	40.0	HPLC-method	Thorsteinn Loftsson 1998
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[diazepam]	1.00		2.0	30.5	HPLC-method	Thorsteinn Loftsson 1998
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Gly–b-L-Asp–D-PheNH2]	1.66		3.6	20.0	Capillary electrophoresis	Gerhard K.E. Scriba 1999
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Gly–b-L-Asp–D-PheNH2]	1.59		5.25	20.0	Capillary electrophoresis	Gerhard K.E. Scriba 1999
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Gly–b-L-Asp–L-PheNH2]	1.84		3.6	20.0	Capillary electrophoresis	Gerhard K.E. Scriba 1999
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Gly–b-L-Asp–L-PheNH2]	1.43		5.25	20.0	Capillary electrophoresis	Gerhard K.E. Scriba 1999
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Gly–b-D-Asp–D-PheNH2]	1.75		3.6	20.0	Capillary electrophoresis	Gerhard K.E. Scriba 1999
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Gly–b-D-Asp–D-PheNH2]	1.35		5.25	20.0	Capillary electrophoresis	Gerhard K.E. Scriba 1999
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[butyric acid]	0.18	-0.10	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[isobutyric acid]	0.49		7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[valeric acid]	1.47	0.43	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[isovaleric acid]	1.28	0.23	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[lactic acid]	2.51	1.50	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[succinic acid]	2.43	1.40	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[cadaverine]	1.14	0.04	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[putrescine]	0.94	0.08	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[pyridine ]	0.98	-0.40	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[pyridine ]	1.59	0.56	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[3-methyl-pyridine]	1.01	-0.15	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[3-methyl-pyridine]	1.44	0.15	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[diphenylamine]	1.92	0.76	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[hydrogen sulfide]	0.22	-0.42		22.0	HS-GCMS	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[methanethiol]	-0.46	-1.15		22.0	HS-GCMS	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[dimethyl sulfide]	0.20	-0.82		22.0	HS-GCMS	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[phenyl acetate]	1.82	0.73	8.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[phenyl acetate]	1.39	0.92	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[m-cresol]	1.55	0.45	8.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[m-cresol]	0.81	0.38	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[phenol ]	1.47	-0.05	8.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[phenol ]	1.36	0.32	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[indole]	1.85	0.08	8.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[indole]	1.85	1.25	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[skatole]	1.86	0.63	8.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[skatole]	1.94	1.39	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[dodecanol]	1.40	0.48	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[tatradecanol]	1.55	0.40	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[ammonia]	0.36	-0.10	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[methylamine]	0.68		7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[L-Ala-L-Phe]	1.98				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[D-Ala-D-Phe]	2.02				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[L-Phe-L-Phe]	2.14				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[D-Phe-D-Phe]	2.19				Capillary electrophoresis	Bezhan Chankvetadze 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[ketoconazole]	4.16	2.54	6.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[ketoconazole]	4.42	3.15	5.0	25.0	UV-vis spectroscopy	Joanna Taraszewska 2005
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[Safranine T]	2.78		7.2	20.0	Fluorescence spectroscopy	Shaomin Shuang 2005
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[doxazosin enantiomer(2)]	2.81	1.74			HPLC	Anthony F. Fell 1998
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[dimetindene maleate]	2.08	1.00	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](2).[dimetindene maleate]	2.23	1.00	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[carbinoxamine maleate]	2.26	1.18	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](2).[carbinoxamine maleate]	2.32	1.18	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[homatropine hydrobromide]	1.54	1.28	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](2).[homatropine hydrobromide]	1.68	1.30	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[orciprenaline sulfate]	2.01	1.34	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](2).[orciprenaline sulfate]	2.05	1.32	3.0	25.0	Capillary electrophoresis	Yvette Michotte 2004

Cd2+

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C167	None

SMILES: [Cd++]

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[Cd2+]	10.40	0.10		20.0	Polarography	Eugenijus Norkus 2003

Cetyltrimethylammonium

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
284.54	0	0	6.17				nt0161	None		Not checked

SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[Cetyltrimethylammonium]	3.05			25.0		Kenneth A. Connors 1995