OpenMolDB

1,4-butanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
90.12	2	2	-0.25				SF_C1616	None		Not checked

SMILES: OCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-butanediol]	0.90		7.0	25.0	Calorimetry	Giuseppina Castronuovo 2002

1,4-butanediol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
90.12	2	2	-0.25				SF_C70	None		Not checked

SMILES: OCCCCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[1,4-butanediol]	0.58	-1.30	0.8	25.0	UV/VIS spectrometry	Jorge Pérez-Juste 2006

1,4-diacetyl benzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
162.19	2	0	2.09				SF_C1259	None		Not checked

SMILES: CC(=O)c1ccc(cc1)C(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-diacetyl benzene]	1.01	-0.15	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-diaminobutane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	2	2	1.08				NT_a0054	None		Not checked

SMILES: NCCCCN

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](2.9).[1,4-diaminobutane]	1.18	0.14		25.0	NMR diffusion measurements	Cohen, Yoram 2002

1,4-diaminobutane

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	2	2	1.08				SF_C34	None		Not checked

SMILES: NCCCCN

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-diaminobutane]	1.18	0.14	7.0	25.0	NMR diffusion measurements	Cohen, Yoram 2002

1,4-dibromobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
235.90	0	0	3.21				SF_C1255	None		Not checked

SMILES: Brc1ccc(Br)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-dibromobenzene]	2.96	1.34	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](2).[1,4-dibromobenzene]	2.60	1.15	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-dichloro-2,3-diazabicyclo[2.2.2]oct-2-ene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
179.05	2	0	1.77				SF_C865	None		Not checked

SMILES: ClC12CCC(Cl)(CC1)N=N2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[1,4-dichloro-2,3-diazabicyclo[2.2.2]oct-2-ene]	3.28	2.48	7.0	25.0	UV-vis spectroscopy and NMR spetroscopy	Werner M. Nau 2002

1,4-dichlorobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
147.00	0	0	2.99				SF_C1256	None		Not checked

SMILES: Clc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-dichlorobenzene]	2.37	1.20	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](2).[1,4-dichlorobenzene]	1.95	1.08	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-diiodobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
329.90	0	0	2.90				SF_C1254	None		Not checked

SMILES: Ic1ccc(I)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-diiodobenzene]	3.70	2.97	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](2).[1,4-diiodobenzene]	3.80	3.10	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-dimethoxybenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.16	2	0	1.70				NT_c0216	None		Not checked

SMILES: COc1ccc(OC)cc1

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-dimethoxybenzene]	0.93	7.0	12.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996
[a-Cyclodextrin](1).[1,4-dimethoxybenzene]	1.11	7.0	22.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996
[a-Cyclodextrin](1).[1,4-dimethoxybenzene]	1.53	7.0	35.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996
[a-Cyclodextrin](1).[1,4-dimethoxybenzene]	1.60	7.0	48.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996
[a-Cyclodextrin](2).[1,4-dimethoxybenzene]	3.26	7.0	12.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996
[a-Cyclodextrin](2).[1,4-dimethoxybenzene]	2.80	7.0	22.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996
[a-Cyclodextrin](2).[1,4-dimethoxybenzene]	2.16	7.0	35.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996
[a-Cyclodextrin](2).[1,4-dimethoxybenzene]	1.78	7.0	48.0	absorption, circular dichroism, fluorescence, nanosecond transient absorption spectroscopy	Gottfried Grabner; Sandra Monti 1996

1,4-dinitrile benzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1260	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-dinitrile benzene]	1.52		7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](2).[1,4-dinitrile benzene]	0.86	-0.15	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-dinitrobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
168.11	2	0	2.55				SF_C1261	None		Not checked

SMILES: [O-][N+](=O)c1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-dinitrobenzene]	1.55		7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](2).[1,4-dinitrobenzene]	0.66	-0.40	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-ethoxybenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1253	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-ethoxybenzene]	2.11	1.20	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](2).[1,4-ethoxybenzene]	2.51	1.69	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-methoxybenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1252	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[1,4-methoxybenzene]	1.75	0.66	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984
[a-Cyclodextrin](2).[1,4-methoxybenzene]	2.29	1.59	7.0	25.0	UV-vis spectroscopy	Kenneth A. Connors 1984

1,4-phenylene diamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
108.14	2	2	2.01				JN_456	None		Not checked

SMILES: NC1=CC=C(N)C=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[1,4-phenylene diamine]	1.14			25.0	spectrophotometry	Hans-Jürgen Buschmann 1997