OpenMolDB

trans-[[[4'-[(4-ethylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VR_C08	None

SMILES:

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[trans-[[[4'-[(4-ethylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide]	1.57	25.0	Induced circular dichroism	Keishiro Shiahama 1996
[a-Cyclodextrin](1).[trans-[[[4'-[(4-ethylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide]	1.51	25.0	Electromotive force potentiometric titration	Keishiro Shiahama 1996
[b-Cyclodextrin](1).[trans-[[[4'-[(4-ethylphenyl)azo]phenyl]oxy]ethyl]trimethylammonuim bromide]	0.82	25.0	Induced circular dichroism	Keishiro Shiahama 1996

trans-clomiphene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
405.96	2	0	6.56				SF_C1177	None		Not checked

SMILES: CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[trans-clomiphene]	-0.52	-1.00	7.4	25.0	HPLC-method	David S. Hage 1998

trans-stilbene derivative

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1338	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[BCD dimer derivative 2](1).[trans-stilbene derivative ]	4.30	4.00			Circular dichroism spectroscopy	Ronald Breslow 1989

tri-t-butylphenyl-mono-carboxyphenyl-porphyrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
674.87	4	2	8.27				SF_C1170	None		Not checked

SMILES: CC(C)(C)c1c2cc3[nH]c(cc3)cc4ccc(cc5n(c6ccccc6)c(c(C(O)=O)c5c7ccccc7)c(c(n2)c1C(C)(C)C)C(C)(C)C)n4

Supramolecules

Name	log K	SD	pH	Method	Ref
[2,2'N-b-cyclodextrin dimers der. 7a](1).[tri-t-butylphenyl-mono-carboxyphenyl-porphyrin]	5.65	5.11	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[2,2'N-b-cyclodextrin dimers der. 7b](1).[tri-t-butylphenyl-mono-carboxyphenyl-porphyrin]	5.49	4.90	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[2,2'N-b-cyclodextrin dimers der. 7c](1).[tri-t-butylphenyl-mono-carboxyphenyl-porphyrin]	5.11	4.70	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[2,2'N-b-cyclodextrin dimers der. 7d](1).[tri-t-butylphenyl-mono-carboxyphenyl-porphyrin]	5.15	4.48	9.0	Fluorescence spectroscopy	A. Ruebner 1997
[6,6'S-b-cyclodextrin dimers](1).[tri-t-butylphenyl-mono-carboxyphenyl-porphyrin]	4.76	4.23	9.0	Fluorescence spectroscopy	A. Ruebner 1997

triammonio-per-O-methyl-a-cyclodextrin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					VD-0324	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[triammonio-per-O-methyl-a-cyclodextrin](1).[benzyl alcohol]	1.61	0.77	7.0	30.0	UV-vis spectroscopy	Jeremy R. Knowles 1979
[triammonio-per-O-methyl-a-cyclodextrin](1).[benzyl alcohol]	1.48	0.66	5.5	30.0	UV-vis spectroscopy	Jeremy R. Knowles 1979
[triammonio-per-O-methyl-a-cyclodextrin](1).[benzyl alcohol]	1.60	0.81	9.5	30.0	UV-vis spectroscopy	Jeremy R. Knowles 1979
[triammonio-per-O-methyl-a-cyclodextrin](1).[benzyl phosphate]	4.51	3.72	7.0	30.0	UV-vis spectroscopy	Jeremy R. Knowles 1979
[triammonio-per-O-methyl-a-cyclodextrin](1).[benzyl phosphate]	1.00		9.5	30.0	UV-vis spectroscopy	Jeremy R. Knowles 1979
[triammonio-per-O-methyl-a-cyclodextrin](1).[benzyl phosphate]	2.68	1.66	5.5	30.0	UV-vis spectroscopy	Jeremy R. Knowles 1979
[triammonio-per-O-methyl-a-cyclodextrin](1).[2.4-dinitrophenol]	3.00	0.53	7.0	30.0	UV-vis spectroscopy	Jeremy R. Knowles 1979

tricholorethylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C526	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[polymer from b-cyclodextrin (CD) and hexamethylene diisocyanate (HDI)](1).[tricholorethylene]	8.26		7.0	25.0	UV-vis spectroscopy	DeQuan Li 1999

triclopyr butoxy ethyl ester

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
356.63	5	0	3.78				JN_B_1	None		Not checked

SMILES: O=C(COC1=C(Cl)C=C(Cl)C(Cl)=N1)OCCOCCCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[triclopyr butoxy ethyl ester]	3.21				UV-Vis spectroscopy	Manohar Ramchandra Sawant 2006

triclosan

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
289.54	2	1	5.14				NT_a0068	None		Not checked

SMILES: Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[triclosan]	4.00			phase solubility	Loftsson, Thorsteinn 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[triclosan]	2.38	10.0		phase solubility	Loftsson, Thorsteinn 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[triclosan]	3.91	4.6	37.0	UV-vis spectroscopy	Maria José Alonso 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[triclosan]	3.91	7.0	25.0	UV-vis spectroscopy	P. Mura 2005

triclosan

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
289.54	2	1	5.14				SF_C534	None		Not checked

SMILES: Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

triclosan

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
289.54	2	1	5.14				SF_C995	None		Not checked

SMILES: Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl

Supramolecules

Name	log K	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[triclosan]	2.59	7.0	25.0	UV-vis spectroscopy	P. Mura 2005
[b-Cyclodextrin](1).[triclosan]	2.88	7.0	25.0	UV-vis spectroscopy	P. Mura 2005
[g-Cyclodextrin](1).[triclosan]	1.30	7.0	25.0	UV-vis spectroscopy	P. Mura 2005
[2-O-(2-Hydroxy)propyl-a-Cyclodextrin](1).[triclosan]	3.54	7.0	25.0	UV-vis spectroscopy	P. Mura 2005
[2-O-(2-Hydroxy)propyl-g-Cyclodextrin](1).[triclosan]	3.60	7.0	25.0	UV-vis spectroscopy	P. Mura 2005

triflumizole

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
345.75	3	0	4.56				SF_C1813	None		Not checked

SMILES: CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n2ccnc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[triflumizole]	2.67			25.0	UV-vis spectroscopy	Th. Ch. Klein 1995
[b-Cyclodextrin](1).[triflumizole]	2.67	1.30	7.0	25.0	UV-vis spectroscopy	H. Viernstein 1994

triflumizole

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
345.75	3	0	4.56				SF_C1824	None		Not checked

SMILES: CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n2ccnc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

trons-1,2-bis(4-pyridyl)ethylene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C1302	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[trons-1,2-bis(4-pyridyl)ethylene]	2.38	1.57	7.0	25.0	NMR spectroscopy	Dona1 H. Macartney 1993

tryptophan

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
204.23	3	3	1.82				SF_C193	None		Not checked

SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[tryptophan]	1.63	0.78	7.0	30.0	NMR spectroscopy	Akira Harada 2006
[b-Cyclodextrin](1).[tryptophan]	1.77	0.70	7.0	30.0	NMR spectroscopy	Akira Harada 2006
[b-Cyclodextrin](1).[tryptophan]	1.70				NMR spectroscopy	Ronald Breslow 2003
[g-Cyclodextrin](1).[tryptophan]	1.08	0.78	7.0	30.0	NMR spectroscopy	Akira Harada 2006

tryptophan

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
204.23	3	3	1.82				SF_C461	None		Not checked

SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Sulfated-b-Cyclodextrin](1).[tryptophan]	1.69	0.69	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006