OpenMolDB

o-xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				SF_C551	None		Not checked

SMILES: Cc1ccccc1C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[o-xylene]	2.51		7.0	25.0	Gas chromatography	G.W. Meindersma 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[o-xylene]	2.27	0.70		25.0	GC (SHSGC)	É. Fenyvesi 2005

o-xylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
106.17	0	0	2.30				VR_C191	None		Not checked

SMILES: Cc1ccccc1C

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[o-xylene]	0.99	0.43	25.0	GC (SHSGC)	É. Fenyvesi 2005
[b-Cyclodextrin](1).[o-xylene]	2.26	1.26	25.0	GC (SHSGC)	É. Fenyvesi 2005
[g-Cyclodextrin](1).[o-xylene]	1.76		25.0	GC (SHSGC)	É. Fenyvesi 2005
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[o-xylene]	2.35	0.60	25.0	GC (SHSGC)	É. Fenyvesi 2005
[Acetylated-b-Cyclodextrin (DS ~7) water soluble](1).[o-xylene]	2.83	1.52	25.0	GC (SHSGC)	É. Fenyvesi 2005

octakis(3,6-anhydro-2-O-methyl)cyclomaltooctaose

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0017	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[octakis(3,6-anhydro-2-O-methyl)cyclomaltooctaose](1).[Praseodymium (III) nitrate]	3.51	2.88		25.0	NMR	Cécile Baudin 2005

octakis(6-oxycarbonylethylthio-6-deoxy)-g-CD

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0091	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[octakis(6-oxycarbonylethylthio-6-deoxy)-g-CD](1).[ampicillin]	1.23	-0.05	7.0	25.0	NMR spectroscopy	Konstantina Yannakopoulou 2006

octan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.21	1	0	2.55				JN_268	None		Not checked

SMILES: CCCCCCC(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octan-2-one]	3.01	1.97	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[octan-2-one]	2.76	1.00	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[octan-2-one]	2.71	1.67	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

octan-3-ol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
130.23	1	1	2.34				JN_288	None		Not checked

SMILES: CCCCCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octan-3-ol]	3.08	1.35	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[octan-3-ol]	2.91	1.78	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[octan-3-ol]	2.85	1.85	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

octan-3-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.21	1	0	2.55				JN_272	None		Not checked

SMILES: CCCCCC(=O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octan-3-one]	2.59	1.32	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[octan-3-one]	2.42	1.37	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[octan-3-one]	2.22	1.22	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

octane-1,8-diol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
146.23	2	2	1.31				SF_C1441	None		Not checked

SMILES: OCCCCCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octane-1,8-diol ]	3.28	2.39	7.0	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[octane-1,8-diol ]	3.23	1.94	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998

octanoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
143.20	1	0	1.10				VR_C30	None		Not checked

SMILES: CCCCCCCC([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[octanoate]	2.71	1.30	10.5	25.0	UV/VIS spectroscopy	Bruno Szpoganicz 2001
[g-Cyclodextrin](1).[octanoate]	1.67	0.30	10.5	25.0	UV/VIS spectroscopy	Bruno Szpoganicz 2001

octanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
144.21	2	1	2.43				SF_C1421	None		Not checked

SMILES: CCCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octanoic acid]	3.13	2.04	1.3	25.0	Calorimetry	Giuseppina Castronuovo 1998
[a-Cyclodextrin](1).[octanoic acid]	3.13	2.05	11.3	25.0	Calorimetry	Giuseppina Castronuovo 1998

octanoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
144.21	2	1	2.43				SF_C1427	None		Not checked

SMILES: CCCCCCCC(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

octanoic acid (bent form)

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					JN_33	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octanoic acid (bent form)]	6.13	5.05	11.3	25.0	calorimetry	Giuseppina Castronuovo 1996

octanoic acid-d15

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
159.30	17	1	2.43				SF_C1519	None		Not checked

SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octanoic acid-d15 ]	3.39	2.11	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

octylsulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
193.28	2	0	2.97				SF_C803	None		Not checked

SMILES: CCCCCCCC[S]([O-])(=O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-cyclodextrin-based molecular tube](0.5).[octylsulfonate]	4.03	2.90	7.0	25.0	isothermal titration calorimetry	Nobuhiko Yui 2001

octyltrimethylammonium bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
252.23	0	0	0.06				SF_C154	None		Not checked

SMILES: [Br-].CCCCCCCC[N+](C)(C)C

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[octyltrimethylammonium bromide]	-2.44		7.0	25.0	NMR spectroscopy	Noriaki Funasaki 2003
[a-Cyclodextrin](1).[octyltrimethylammonium bromide]	3.42	2.04	7.0	25.0	Calorimetry	De-Zhi Sun 2005