Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	2.74	-3.95	0	1	0	13	79.102	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	3.2	-29.69	1	1	1	14	80.11	0	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Mp [°C]	41	Acros Organics
Mp [°C]	42	Acros Organics
Melting_Point	42?	Alfa-Aesar
Melting_Point	42°	Alfa-Aesar
Mp [°C]	10 - 11	Acros Organics
BP [°C]	102 (p=0.4 torr)	Acros Organics
BP	114-115°	Oakwood Chemical
BP [°C]	114.4	Acros Organics
BP	115	TCI
BP [°C]	115 - 116	Acros Organics
Boiling_Point	115?	Alfa-Aesar
Boiling_Point	115°	Alfa-Aesar
Melting_Point	128-136?	Alfa-Aesar
Melting_Point	128-136°	Alfa-Aesar
MP	130°	Oakwood Chemical
Mp [°C]	140 - 146	Acros Organics
MP	147	TCI
Mp [°C]	155	Acros Organics
Mp [°C]	156 - 160	Acros Organics
Melting_Point	165? dec.	Alfa-Aesar
Melting_Point	165° dec.	Alfa-Aesar
Mp [°C]	205	Acros Organics
Melting_Point	216-220?	Alfa-Aesar
Melting_Point	216-220°	Alfa-Aesar
MP	217	TCI
Mp [°C]	217 - 220	Acros Organics
BP [°C]	222 - 224	Acros Organics
Boiling_Point	222-224?	Alfa-Aesar
Boiling_Point	222-224°	Alfa-Aesar
Melting_Point	282-288?	Alfa-Aesar
Melting_Point	282-288°	Alfa-Aesar
BP	50°/1mm	Matrix Scientific
Boiling_Point	65?/1mm	Alfa-Aesar
Boiling_Point	65°/1mm	Alfa-Aesar
Melting_Point	9-11?	Alfa-Aesar
Melting_Point	9-11°	Alfa-Aesar
Purity	90%	Fluorochem
Purity	95%	Fluorochem
Purity	97%	Fluorochem
Purity	98%	Fluorochem
Purity	99%	Fluorochem
Purity	>99%	Fluorochem
UniProt Database Links	AHPF_ACICA; AHPF_ECOLI; AHPF_PSEAE; AHPF_PSEPK; AHPF_PSEPU; AHPF_SALTY; AHPF_STAA8; AHPF_STAAC; AHPF_STAAM; AHPF_STAAN; AHPF_STAAR; AHPF_STAAS; AHPF_STAAW; AHPF_STAEQ; AHPF_STAES; AHPF_XANCH; AIM33_YEAST; APCA_AROAE; APCB_AROAE; APCC_AROAE; APCD_AROAE; AP	ChEBI
Hazard	C: Corrosive	Acros Organics
Melting_Point	ca 145?	Alfa-Aesar
Melting_Point	ca 145°	Alfa-Aesar
Melting_Point	ca 155-165?	Alfa-Aesar
Melting_Point	ca 155-165°	Alfa-Aesar
Melting_Point	ca 206? dec.	Alfa-Aesar
Melting_Point	ca 206° dec.	Alfa-Aesar
PUBCHEM_PATENT_ID	EP0142248A2; EP0247482A2; EP0247482B1; EP0256542A2; EP0283938A1; EP0283938B1; EP0330936A2; EP0356898B1; EP0444506A1; EP0444506B1; EP0508389A1; EP0717740A1; EP0812846A1; EP0841339A1; EP0864564A1; EP0911030A2; EP0912574A1; US4602944; US4618573; US4833134; U	IBM Patent Data
Patent Database Links	EP0770615; EP0771800; EP0773026; EP0780374; EP0780385; EP0781750; EP0789020; EP0791597; EP0795328; EP0795556; EP0796845; EP0796847; EP0805190; EP0806419; EP0806424; EP0812845; EP0814376; EP0819690; EP0824096; EP0825187; EP0826685; EP0837063; EP0838457; EP	ChEBI
Hazard	F: Highly flammable	Acros Organics
Hazard	F: Highly flammable; XN: Harmful	Acros Organics
H phrase	H302: Harmful if swallowed	Acros Organics
H phrase	H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation	Acros Organics
H phrase	H311: Toxic in contact with skin	Acros Organics
H phrase	H311: Toxic in contact with skin; H330: Fatal if inhaled	Acros Organics
H phrase	H312: Harmful in contact with skin	Acros Organics
H phrase	H312: Harmful in contact with skin; H302: Harmful if swallowed; H332: Harmful if inhaled; H225: Highly flammable liquid and vapor	Acros Organics
H phrase	H312: Harmful in contact with skin; H332: Harmful if inhaled; H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H225: Highly flammable liquid and vapor	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage	Acros Organics
H phrase	H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage	Acros Organics
H phrase	H317: May cause an allergic skin reaction	Acros Organics
H phrase	H317: May cause an allergic skin reaction; H350: May cause cancer; H272: May intensify fire; oxidizer	Acros Organics
H phrase	H317: May cause an allergic skin reaction; H410: Very toxic to aquatic life with long lasting effects; H350i: May cause cancer by inhalation; H272: May intensify fire; oxidizer	Acros Organics
H phrase	H319: Causes serious eye irritation	Acros Organics
H phrase	H319: Causes serious eye irritation; H302: Harmful if swallowed; H312: Harmful in contact with skin; H332: Harmful if inhaled; H315: Causes skin irritation; H335: May cause respiratory irritation	Acros Organics
H phrase	H332: Harmful if inhaled	Acros Organics
H phrase	H332: Harmful if inhaled; H302: Harmful if swallowed; H312: Harmful in contact with skin; H225: Highly flammable liquid and vapor	Acros Organics
Warnings	MOISTURE SENSITIVE, KEEP COLD, TOXIC, CORROSIVE	Matrix Scientific
Hazard	O: Oxidizing	Acros Organics
Hazard	O: Oxidizing; T: Toxic	Acros Organics
Hazard	O: Oxidizing; T: Toxic; N: Dangerous for the environment	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; P280: Wear protective gloves/protective clothing/eye protection/face protection; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash wi	Acros Organics
P phrase	P280: Wear eye protection/face protection	Acros Organics
P phrase	P280: Wear eye protection/face protection; P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking	Acros Organics
P phrase	P280: Wear eye protection/face protection; P201: Obtain special instructions before use; P308 + P313: IF exposed or concerned: Get medical advice/attention; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P273: Avoid release to th	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; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p	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; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R	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; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P21	Acros Organics
P phrase	P280: Wear protective gloves/protective clothing/eye protection/face protection; P312: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P350: IF ON SKIN: Gently wash with plenty of soap and water; P310: Immediately call a POISON CENTER	Acros Organics
P phrase	P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting	Acros Organics
P phrase	P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r	Acros Organics
P phrase	P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; 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,	Acros Organics
R phrase	R11: Highly flammable.	Acros Organics
R phrase	R11: Highly flammable.; R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.	Acros Organics
R phrase	R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.	Acros Organics
R phrase	R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/38: Irritating to eyes and skin.	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.; R26: Very toxic by inhalation.	Acros Organics
R phrase	R34: Causes burns.	Acros Organics
R phrase	R45: May cause cancer.	Acros Organics
R phrase	R45: May cause cancer.; R8: Contact with combustible material may cause fire.; R43: May cause sensitisation by skin contact.	Acros Organics
R phrase	R49: May cause cancer by inhalation.	Acros Organics
R phrase	R49: May cause cancer by inhalation.; R8: Contact with combustible material may cause fire.; R43: May cause sensitisation by skin contact.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.	Acros Organics
Reactome Database Links	REACT_6930	ChEBI
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.	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.	Acros Organics
S phrase	S28A: After contact with skin, wash immediately with plenty of water.	Acros Organics
S phrase	S28A: After contact with skin, wash immediately with plenty of water.; S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).	Acros Organics
S phrase	S29: Do not empty into drains.	Acros Organics
S phrase	S29: Do not empty into drains.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S7/9: Keep container tightly closed and in a well-ventilated place.	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.	Acros Organics
S phrase	S53: Avoid exposure - obtain special instructions before use.; S17: Keep away from combustible material.; S24: Avoid contact with skin.; S37: Wear suitable gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the	Acros Organics
Hazard	T+: Very toxic	Acros Organics
Warnings	Toxic/Corrosive/Moisture Sensitive/Refrigerate	Matrix Scientific
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description	Species
Methylation	Bos taurus Danio rerio Homo sapiens Sus scrofa Mus musculus Canis familiaris Xenopus tropicalis Caenorhabditis elegans Rattus norvegicus

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

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

Synonyms (150)
Vendors (56)
Annotations (22)
Representations (2)
Notes (114)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (0)