Note Type	Comments	Provided By
Mp [°C]	98	Acros Organics
ALOGPS_SOLUBILITY	1.33e-01 g/l	DrugBank-experimental
BP [°C]	100	Acros Organics
BP [°C]	110	Acros Organics
Melting_Point	114-120?	Alfa-Aesar
Melting_Point	114-120°	Alfa-Aesar
MP	184°(dec.)	Oakwood Chemical
MP	195	TCI
Mp [°C]	230	Acros Organics
Melting_Point	256? dec.	Alfa-Aesar
Melting_Point	256° dec.	Alfa-Aesar
Mp [°C]	295 - 297	Acros Organics
Mp [°C]	300	Acros Organics
MP	330	TCI
MP	38	TCI
Mp [°C]	39 - 44	Acros Organics
MP	39-42°	Matrix Scientific
MP	39-42°(42-46°)	Matrix Scientific
Melting_Point	417-419?	Alfa-Aesar
MP	417-419°	Fluorochem
Melting_Point	42-46?	Alfa-Aesar
Melting_Point	42-46°	Alfa-Aesar
Mp [°C]	420	Acros Organics
Mp [°C]	62 - 71	Acros Organics
BP [°C]	65	Acros Organics
Melting_Point	66-67?	Alfa-Aesar
Melting_Point	66-67°	Alfa-Aesar
MP	73	TCI
Purity	95%	Fluorochem
Purity	97%	Fluorochem
Purity	98%	Matrix Scientific
Melting_Point	>250? dec.	Alfa-Aesar
Melting_Point	>250° dec.	Alfa-Aesar
Mp [°C]	>300	Acros Organics
Melting_Point	>300?	Alfa-Aesar
Melting_Point	>300°	Alfa-Aesar
Melting_Point	>345?	Alfa-Aesar
Melting_Point	>345°	Alfa-Aesar
UniProt Database Links	ALF5_ARATH; S22A1_BOVIN; S22A1_HUMAN; S22A1_MOUSE; S22A1_PIG; S22A1_RABIT; S22A1_RAT	ChEBI
Hazard	C: Corrosive	Acros Organics
Boiling_Point	ca 102?	Alfa-Aesar
Boiling_Point	ca 102°	Alfa-Aesar
Patent Database Links	EP1510208; EP1688393; EP1710230; US2002037927; US2002049202; US2005171145; US2007207217; WO2005037821; WO2005049586; WO2006029811	ChEBI
Hazard	F: Highly flammable	Acros Organics
Hazard	F: Highly flammable; T: Toxic	Acros Organics
H phrase	H300: Fatal if swallowed; H311: Toxic in contact with skin; H315: Causes skin irritation; H370: Causes damage to organs if swallowed; H411: Toxic to aquatic life with long lasting effects	Acros Organics
H phrase	H301: Toxic if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed; H314: Causes severe skin burns and eye damage; H312: Harmful in contact with skin	Acros Organics
H phrase	H310: Fatal in contact with skin; H301: Toxic if swallowed; H331: Toxic if inhaled; H314: Causes severe skin burns and eye damage; H370: Causes damage to organs; H372: Causes damage to organs through prolonged or repeated exposure in contact with skin; H2	Acros Organics
H phrase	H311: Toxic in contact with skin	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage; H300: Fatal if swallowed; H310: Fatal in contact with skin; H370: Causes damage to organs; H372: Causes damage to organs through prolonged or repeated exposure; H411: Toxic to aquatic life with long lasting e	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage; H301: Toxic if swallowed; H310: Fatal in contact with skin; H370: Causes damage to organs; H372: Causes damage to organs through prolonged or repeated exposure; H411: Toxic to aquatic life with long lasting e	Acros Organics
H phrase	H315: Causes skin irritation	Acros Organics
H phrase	H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H319: Causes serious eye irritation	Acros Organics
H phrase	H319: Causes serious eye irritation; H301: Toxic if swallowed; H315: Causes skin irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled	Acros Organics
H phrase	H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H272: May intensify fire; oxidizer	Acros Organics
H phrase	H335: May cause respiratory irritation	Acros Organics
H phrase	H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation	Acros Organics
Warnings	IRRITANT	Matrix Scientific
P phrase	P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking	Acros Organics
P phrase	P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/fac	Acros Organics
P phrase	P260: Do not breathe dust/fume/gas/mist/vapors/spray	Acros Organics
P phrase	P260: Do not breathe dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and e	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray	Acros Organics
P phrase	P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P264: Wash face, hands and any exposed skin thoroughly after handling; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P270: Do not eat, drink or smoke when using this	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P330: Rinse mouth; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Rem	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P305 + P351 + P338: IF IN EYES: Rin	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if presen	Acros Organics
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician	Acros Organics
P phrase	P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protec	Acros Organics
P phrase	P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN:	Acros Organics
P phrase	P307 + P311: IF exposed: Call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P260: Do not breathe dust/fume/gas/mist/vapors	Acros Organics
R phrase	R11: Highly flammable.	Acros Organics
R phrase	R11: Highly flammable.; R23/24/25: Toxic by inhalation, in contact with skin and if swallowed.; R35: Causes severe burns.; R39/23/24/25: Toxic : danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed.	Acros Organics
R phrase	R21/22: Harmful in contact with skin and if swallowed.	Acros Organics
R phrase	R21/22: Harmful in contact with skin and if swallowed.; R34: Causes burns.	Acros Organics
R phrase	R21: Harmful in contact with skin.	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R24/25: Toxic in contact with skin and if swallowed.	Acros Organics
R phrase	R24/25: Toxic in contact with skin and if swallowed.; R35: Causes severe burns.; R48/21: Harmful : danger of serious damage to health by prolonged exposure in contact with skin.	Acros Organics
R phrase	R24/25: Toxic in contact with skin and if swallowed.; R38: Irritating to skin.	Acros Organics
R phrase	R25: Toxic if swallowed.	Acros Organics
R phrase	R25: Toxic if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R27/28: Very toxic in contact with skin and if swallowed.; R35: Causes severe burns.; R48/21: Harmful : danger of serious damage to health by prolonged exposure in contact with skin.	Acros Organics
R phrase	R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R36/37/38: Irritating to eyes, respiratory system and skin.; R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.	Acros Organics
R phrase	R5: Heating may cause an explosion.	Acros Organics
R phrase	R5: Heating may cause an explosion.; R8: Contact with combustible material may cause fire.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
Reactome Database Links	REACT_20650; REACT_22167; REACT_22221; REACT_22283; REACT_22327; REACT_22348; REACT_22373	ChEBI
S phrase	S17: Keep away from combustible material.	Acros Organics
S phrase	S17: Keep away from combustible material.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.	Acros Organics
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of water.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or i	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat	Acros Organics
S phrase	S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.	Acros Organics
S phrase	S7: Keep container tightly closed.	Acros Organics
S phrase	S7: Keep container tightly closed.; S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S28A: After contact with skin, wash immediately with plenty of w	Acros Organics
Hazard	T+: Very toxic	Acros Organics
Hazard	T: Toxic	Acros Organics
Warnings	Toxic	Matrix Scientific
Hazard	XI: Irritant	Acros Organics
Hazard	XI: Irritant; O: Oxidizing	Acros Organics
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACHA7-3-E	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #3 Of 6), Eukaryotic	Eukaryotes	2300	1.58	Binding ≤ 10μM
Z104283-4-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other	Other	24	2.13	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	24	2.13	Binding ≤ 1μM
ACHA7_HUMAN	P36544	Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human	2300	1.58	Binding ≤ 10μM
Z104283	Z104283	Neuronal Acetylcholine Receptor; Alpha4/beta2	24	2.13	Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Organic cation transport	Danio rerio Sus scrofa Gallus gallus Canis familiaris Caenorhabditis elegans Taeniopygia guttata Xenopus tropicalis Homo sapiens Rattus norvegicus Mus musculus Bos taurus
Transport of glucose and other sugars, bile salts and organic acids, metal ions	Arabidopsis thaliana Saccharomyces cerevisiae Xenopus tropicalis Canis familiaris Oryza sativa Homo sapiens Dictyostelium discoideum Danio rerio Gallus gallus Rattus norvegicus Sus scrofa Taeniopygia guttata Schizosaccharomyces pombe Bos taurus Mus musculus

Reactome Annotations from Targets (via Uniprot)

Description	Species
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors	Homo sapiens (ACHA7_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

8216125

Synonyms (134)
Vendors (40)
Annotations (15)
Representations (1)
Notes (111)
Targets (3)
Clustered (2)
Reactome (1)
Rings (0)
Analogs (1)