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)	0.96	-1.22	-5.57	2	2	0	40	110.112	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.32	1.74	-46.85	0	2	-1	40	109.104	0	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Mp [°C]	109 - 111	Acros Organics
Melting_Point	109-112?	Alfa-Aesar
Melting_Point	109-112°	Alfa-Aesar
MP	110 - 113	Enamine Building Blocks
MP	110...113	Enamine Building Blocks
MP	111	TCI
Boiling_Point	280-281?	Alfa-Aesar
Boiling_Point	280-281°	Alfa-Aesar
BP [°C]	281	Acros Organics
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	95%	Fluorochem
Patent Database Links	EP0811619; EP0937713; EP0941989; EP0962452; EP1227104; EP1462448; EP1495762; EP1495763; EP1595936; EP1598047; EP1598048; EP1598049; EP1634572; EP1634573; EP1637122; EP1655056; EP1669106; EP1669107; EP1671619; EP1683793; EP1685843; EP1762218; EP1779837; EP	ChEBI
H phrase	H319: Causes serious eye irritation	Acros Organics
H phrase	H319: Causes serious eye irritation; H315: Causes skin irritation; H410: Very toxic to aquatic life with long lasting effects; H302: Harmful if swallowed	Acros Organics
Therapy	keratolytic, antiseborheic	SMDC Iconix
UniProt Database Links	OMT12_DICDI; OMT1_SORBI; OMT2_SORBI; OMT3_SORBI	ChEBI
P phrase	P273: Avoid release to the environment	Acros Organics
P phrase	P273: Avoid release to the environment; 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 for several mi	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
R phrase	R22: Harmful if swallowed.; R36/38: Irritating to eyes and skin.; R50: Very toxic to aquatic organisms.	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.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets.	Acros Organics
Hazard	XN: Harmful	Acros Organics
Hazard	XN: Harmful; N: Dangerous for the environment	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH12-9-E	Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic	Eukaryotes	7500	0.90	Binding ≤ 10μM
CAH2-5-E	Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic	Eukaryotes	7700	0.89	Binding ≤ 10μM
CAH5A-8-E	Carbonic Anhydrase VA (cluster #8 Of 10), Eukaryotic	Eukaryotes	8700	0.89	Binding ≤ 10μM
CAH5B-8-E	Carbonic Anhydrase VB (cluster #8 Of 9), Eukaryotic	Eukaryotes	7100	0.90	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	3600	0.95	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	6420	0.91	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q2PCB5_DICLA	Q2PCB5	Carbonic Anhydrase, Dicla	6420	0.91	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	7700	0.89	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	8700	0.89	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	7100	0.90	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	7500	0.90	Binding ≤ 10μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	3600	0.95	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Erythrocytes take up carbon dioxide and release oxygen	Homo sapiens (CAH2_HUMAN)
Erythrocytes take up oxygen and release carbon dioxide	Homo sapiens (CAH2_HUMAN)
Reversible hydration of carbon dioxide	Homo sapiens (CAH12_HUMAN)

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

391883

Synonyms (32)
Vendors (46)
Annotations (29)
Representations (2)
Notes (24)
Targets (6)
Clustered (6)
Reactome (3)
Rings (0)
Analogs (1)