Note Type	Comments	Provided By
Mp [°C]	34	Acros Organics
Mp [°C]	84	Acros Organics
Melting_Point	93?	Alfa-Aesar
MP	93°	Oakwood Chemical
Mp [°C]	95	Acros Organics
BP [°C]	110	Acros Organics
BP	110-111°	Oakwood Chemical
BP [°C]	111	Acros Organics
Boiling_Point	111?	Alfa-Aesar
Boiling_Point	111°	Alfa-Aesar
BP [°C]	136 - 140	Acros Organics
Boiling_Point	137-144?	Alfa-Aesar
Boiling_Point	137-144°	Alfa-Aesar
UniProt Database Links	4OT1_PSEPU; 4OT2_PSEPU; 4OT_PSEUF; APCA_AROAE; APCC_AROAE; APCD_AROAE; APCE_AROAE; APO1_AGRAE; GGAP1_ARATH; HOA1_PSEP1; HOA2_PSEPU; HPAH_GEOTN; MCPS_PSEPK; MEPA_PSEPU; MEPB_PSEPU; MEPC_PSEPU; SRPA_PSEPU; SRPB_PSEPU; SRPC_PSEPU; TDIR_THAAR; TDIS_THAAR; TMO	ChEBI
ALOGPS_SOLUBILITY	5.08e-01 g/l	DrugBank-experimental
Melting_Point	<-25?	Alfa-Aesar
Melting_Point	<-25°	Alfa-Aesar
Melting_Point	ca -93?	Alfa-Aesar
Melting_Point	ca -93°	Alfa-Aesar
Patent Database Links	EP0770615; EP0781750; EP0781775; EP0784051; EP0791597; EP0792876; EP0794179; EP0796845; EP0796852; EP0802194; EP0807632; EP0812824; EP0812841; EP0812845; EP0816337; EP0816340; EP0816347; EP0818445; EP0818446; EP0818452; EP0820999; EP0822195; EP0831091; EP	ChEBI
Target	Extracellular calcium-sensing receptor(P41180)&Vitamin D3 receptor(P11473)&Peroxisome proliferator-activated receptor gamma coactivator 1-beta(Q86YN6)&Nuclear respiratory factor 1(Q16656)&Transcription factor A, mitochondrial(Q00059)&B-lymphocyte antigen	Herbal Ingredients Targets
Hazard	F: Highly flammable	Acros Organics
Hazard	F: Highly flammable; XN: Harmful	Acros Organics
H phrase	H226: Flammable liquid and vapor; H304: May be fatal if swallowed and enters airways; H312: Harmful in contact with skin; H332: Harmful if inhaled; H315: Causes skin irritation	Acros Organics
H phrase	H315: Causes skin irritation	Acros Organics
H phrase	H315: Causes skin irritation; H304: May be fatal if swallowed and enters airways; H336: May cause drowsiness or dizziness; H373: May cause damage to organs through prolonged or repeated exposure; H361d: Suspected of damaging the unborn child; H225: Highly	Acros Organics
H phrase	H332: Harmful if inhaled	Acros Organics
H phrase	H332: Harmful if inhaled; H312: Harmful in contact with skin; H304: May be fatal if swallowed and enters airways; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H373: May cause damage to organs t	Acros Organics
H phrase	H336: May cause drowsiness or dizziness	Acros Organics
H phrase	H336: May cause drowsiness or dizziness; H373: May cause damage to organs through prolonged or repeated exposure if inhaled; H304: May be fatal if swallowed and enters airways; H315: Causes skin irritation; H361d: Suspected of damaging the unborn child; H	Acros Organics
P phrase	P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P280: Wear protective gloves/protective clothing; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P302 + P352: IF ON SKIN: Wash with plenty of soap and 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P331: Do NOT induce vomiting; P312: Call	Acros Organics
P phrase	P281: Use personal protective equipment as required	Acros Organics
P phrase	P281: Use personal protective equipment as required; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT	Acros Organics
P phrase	P281: Use personal protective equipment as required; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P260: Do not breathe dust/fume/gas/mist/vapors/spray; P301+ P310: IF SWALLOWED: Immediately	Acros Organics
R phrase	R10: Flammable.	Acros Organics
R phrase	R10: Flammable.; R20/21: Harmful by inhalation and in contact with skin.; R36/37/38: Irritating to eyes, respiratory system and skin.; R48/20: Harmful : danger of serious damage to health by prolonged exposure through inhalation.; R65: Harmful: may cause	Acros Organics
R phrase	R10: Flammable.; R20/21: Harmful by inhalation and in contact with skin.; R38: Irritating to skin.; R65: Harmful: may cause lung damage if swallowed.	Acros Organics
R phrase	R11: Highly flammable.	Acros Organics
R phrase	R11: Highly flammable.; R38: Irritating to skin.; R48/20: Harmful : danger of serious damage to health by prolonged exposure through inhalation.; R63: Possible risk of harm to the unborn child.; R65: Harmful: may cause lung damage if swallowed.; R67: Vapo	Acros Organics
S phrase	S25: Avoid contact with eyes.	Acros Organics
S phrase	S36/37: Wear suitable protective clothing and gloves.	Acros Organics
S phrase	S36/37: Wear suitable protective clothing and gloves.; S46: If swallowed, seek medical advice immediately and show this container or label.; S62: If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.	Acros Organics
S phrase	S36/37: Wear suitable protective clothing and gloves.; S62: If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.	Acros Organics
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES-10-E	Acetylcholinesterase (cluster #10 Of 12), Eukaryotic	Eukaryotes	5	1.66	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACES_HUMAN	P22303	Acetylcholinesterase, Human	5.2480746	1.66	Binding ≤ 1μM
ACES_HUMAN	P22303	Acetylcholinesterase, Human	4900	1.06	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Neurotransmitter Clearance In The Synaptic Cleft	Homo sapiens (ACES_HUMAN)
Synthesis of PC	Homo sapiens (ACES_HUMAN)
Synthesis, secretion, and deacylation of Ghrelin	Homo sapiens (ACES_HUMAN)

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

No pre-computed analogs available. Try a structural similarity search.

Synonyms (86)
Vendors (20)
Annotations (27)
Representations (1)
Notes (46)
Targets (2)
Clustered (1)
Reactome (3)
Rings (0)
Analogs (0)