Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	1.19e+01 g/l	DrugBank-experimental
MP	213-217 °C(lit.)	Indofine
Mp [°C]	214 - 217	Acros Organics
Melting_Point	214-215?	Alfa-Aesar
Melting_Point	214-215°	Alfa-Aesar
MP	215	TCI
Mp [°C]	300	Acros Organics
MP	300 - 302	Enamine Building Blocks
MP	300...302	Enamine Building Blocks
UniProt Database Links	3HBCL_THAAR; 3HBH_CORGL; 4HBCL_RHOPA; 4HBT_ARTGO; 4HBT_ARTSP; 4HBT_PSEUC; 4HPT_ARATH; CBACL_PSEUC; CBAD1_ARTSP; CBAD2_ARTSP; CBADH_PSEUC; CBCL1_ARTSP; CBCL2_ARTSP; COQ2_AEDAE; COQ2_BOVIN; COQ2_CAEEL; COQ2_DICDI; COQ2_DROME; COQ2_DROPS; COQ2_HUMAN; COQ2_MO	ChEBI
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	97%	APIChem
Purity	99%	Fluorochem
H phrase	H315: Causes skin irritation	Acros Organics
H phrase	H318: Causes serious eye damage; H335: May cause respiratory irritation	Acros Organics
H phrase	H319: Causes serious eye irritation	Acros Organics
H phrase	H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation	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; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P261: Avoid breathing dus	Acros Organics
R phrase	R36/37/38: Irritating to eyes, respiratory system and skin.	Acros Organics
R phrase	R37: Irritating to respiratory system.; R41: Risk of serious damage to 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.; S37/39: Wear suitable gloves and eye/face protection.	Acros Organics
Patent Database Links	WO2006039250	ChEBI
Hazard	XI: Irritant	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	7610	0.72	Binding ≤ 10μM
CAH1-4-E	Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic	Eukaryotes	9800	0.70	Binding ≤ 10μM
CAH12-9-E	Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic	Eukaryotes	6270	0.73	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	7790	0.72	Binding ≤ 10μM
CAH14-4-E	Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic	Eukaryotes	6160	0.73	Binding ≤ 10μM
CAH15-1-E	Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9320	0.70	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	870	0.85	Binding ≤ 10μM
CAH2-13-E	Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic	Eukaryotes	7280	0.72	Binding ≤ 10μM
CAH3-2-E	Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic	Eukaryotes	6610	0.73	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	7780	0.72	Binding ≤ 10μM
CAH5A-6-E	Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic	Eukaryotes	9200	0.71	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	7130	0.72	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	5700	0.73	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	4080	0.75	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	3730	0.76	Binding ≤ 10μM
Q2PCB5-2-E	Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic	Eukaryotes	8460	0.71	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	920	0.85	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	870	0.85	Binding ≤ 1μM
Q2PCB5_DICLA	Q2PCB5	Carbonic Anhydrase, Dicla	8460	0.71	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	9320	0.70	Binding ≤ 10μM
CAH1_HUMAN	P00915	Carbonic Anhydrase I, Human	7610	0.72	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	7280	0.72	Binding ≤ 10μM
CAH3_HUMAN	P07451	Carbonic Anhydrase III, Human	6610	0.73	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	7780	0.72	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	3730	0.76	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	3670	0.76	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	7130	0.72	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	5700	0.73	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	4080	0.75	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	4800	0.74	Binding ≤ 10μM
CAH13_MOUSE	Q9D6N1	Carbonic Anhydrase XIII, Mouse	7790	0.72	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	6160	0.73	Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Erythrocytes take up carbon dioxide and release oxygen	Homo sapiens (CAH1_HUMAN)
Erythrocytes take up oxygen and release carbon dioxide	Homo sapiens (CAH1_HUMAN)
Regulation of gene expression by Hypoxia-inducible Factor	Homo sapiens (CAH9_HUMAN)
Reversible hydration of carbon dioxide	Mus musculus (CAH13_MOUSE) Homo sapiens (CAH12_HUMAN)

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

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

Synonyms (43)
Vendors (59)
Annotations (31)
Representations (1)
Notes (27)
Targets (16)
Clustered (16)
Reactome (4)
Rings (0)
Analogs (0)