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)	-1.09	2.07	-133.83	0	3	-2	63	60.008	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.09	0.01	-40.3	1	3	-1	60	61.016	0	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Melting_Point	218? dec.	Alfa-Aesar
Melting_Point	218° dec.	Alfa-Aesar
Mp [°C]	270	Acros Organics
UniProt Database Links	2OCL_HYDTT; 2OCS_HYDTT; ACACA_BOVIN; ACACA_HUMAN; ACACA_MOUSE; ACACA_RAT; ACACA_SHEEP; ACACB_HUMAN; ACAC_CATRO; ACAC_CHICK; ACAC_DICDI; ACAC_SCHPO; ACAC_YEAST; ACC1_ARATH; ACC1_ORYSJ; ACC2_ARATH; ACC2_ORYSJ; ACCA_ACAM1; ACCA_ACIB3; ACCA_ACIB5; ACCA_ACIBC	ChEBI
Melting_Point	500? dec.	Alfa-Aesar
Melting_Point	500° dec.	Alfa-Aesar
Mp [°C]	58	Acros Organics
ALOGPS_SOLUBILITY	7.64e+02 g/l	DrugBank-approved
Melting_Point	837?	Alfa-Aesar
Melting_Point	837°	Alfa-Aesar
UniProt Database Links	CPRM_PINNO; LIT1_MOUSE; LIT2_MOUSE; LITH_BOVIN; LITH_PIG; LITH_RAT; MA20_PINMA; MA66_PINMA; MAC1_CRANI; MAC2_CRANI; MAF_PINFU; MAM_PINMA; MANA_PINFU; MAP1_MIZYE; MAP2_MIZYE; ORCH_ORCCA; OTOP1_DANRE; PA2H_XENLA; PLC_HALLA; PMN14_PINFU; PVAT_PELSI; PWAP_HAL	ChEBI
Patent Database Links	EP0825188; EP0884313; EP0902019; EP0922699; EP0928791; EP0930291; EP0937696; EP0994115; EP1118614; EP1127886; EP1182261; EP1236716; EP1285655; EP1300400; EP1359149; EP1388539; EP1403261; EP1481967; EP1498100; EP1564215; EP1607391; EP1619183; EP1669104; EP	ChEBI
Patent Database Links	EP1040829; EP1053786; EP1063224; EP1132391; EP1193263; EP1285655; EP1287821; EP1316316; EP1327629; EP1422213; EP1477568; EP1508561; EP1516624; EP1522539; EP1523974; EP1527782; EP1531151; EP1535615; EP1537882; EP1541134; EP1541582; EP1543811; EP1552833; EP	ChEBI
PUBCHEM_PATENT_ID	EP1046051A1; WO1999035508A1	IBM Patent Data
H phrase	H302: Harmful if swallowed	Acros Organics
P phrase	P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell	Acros Organics
R phrase	R22: Harmful if swallowed.	Acros Organics
Reactome Database Links	REACT_11201; REACT_120719; REACT_120791; REACT_120844; REACT_120847; REACT_120867; REACT_120877; REACT_120901; REACT_120912; REACT_120922; REACT_120942; REACT_120951; REACT_121292; REACT_121310; REACT_121371; REACT_15300; REACT_1553; REACT_160081; REACT_1	ChEBI
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics
Hazard	XN: Harmful	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B5SU02-1-E	Alpha Carbonic Anhydrase (cluster #1 Of 6), Eukaryotic	Eukaryotes	10000	1.75	Binding ≤ 10μM
CAH9-2-E	Carbonic Anhydrase IX (cluster #2 Of 11), Eukaryotic	Eukaryotes	8600	1.77	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	10000	1.75	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	8600	1.77	Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
ABC-family proteins mediated transport	Bos taurus Xenopus tropicalis Caenorhabditis elegans Gallus gallus Danio rerio Mus musculus Rattus norvegicus Sus scrofa Canis familiaris Dictyostelium discoideum Taeniopygia guttata Homo sapiens
Bicarbonate transporters	Bos taurus Saccharomyces cerevisiae Mus musculus Oryza sativa Xenopus tropicalis Sus scrofa Taeniopygia guttata Rattus norvegicus Caenorhabditis elegans Danio rerio Gallus gallus Arabidopsis thaliana Canis familiaris Drosophila melanogaster Schizosaccharomyces pombe Homo sapiens
Branched-chain amino acid catabolism	Oryza sativa Rattus norvegicus Mus musculus Arabidopsis thaliana Xenopus tropicalis Homo sapiens Caenorhabditis elegans Taeniopygia guttata Bos taurus Dictyostelium discoideum Danio rerio Sus scrofa Gallus gallus Drosophila melanogaster Canis familiaris
De novo synthesis of UMP	Gallus gallus
Erythrocytes take up carbon dioxide and release oxygen	Caenorhabditis elegans Mus musculus Sus scrofa Oryza sativa Rattus norvegicus Homo sapiens Arabidopsis thaliana Taeniopygia guttata Bos taurus Schizosaccharomyces pombe Gallus gallus Drosophila melanogaster Saccharomyces cerevisiae Danio rerio Canis familiaris Xenopus tropicalis
Erythrocytes take up oxygen and release carbon dioxide	Oryza sativa Canis familiaris Saccharomyces cerevisiae Gallus gallus Schizosaccharomyces pombe Mus musculus Homo sapiens Bos taurus Drosophila melanogaster Arabidopsis thaliana Caenorhabditis elegans Xenopus tropicalis Taeniopygia guttata Sus scrofa Rattus norvegicus Danio rerio
Fatty Acyl-CoA Biosynthesis	Saccharomyces cerevisiae Arabidopsis thaliana Taeniopygia guttata Drosophila melanogaster Gallus gallus Plasmodium falciparum Xenopus tropicalis Sus scrofa Rattus norvegicus Dictyostelium discoideum Caenorhabditis elegans Mus musculus Danio rerio Homo sapiens Bos taurus Schizosaccharomyces pombe Canis familiaris
Import of palmitoyl-CoA into the mitochondrial matrix	Saccharomyces cerevisiae Caenorhabditis elegans Gallus gallus Arabidopsis thaliana Bos taurus Canis familiaris Danio rerio Schizosaccharomyces pombe Taeniopygia guttata Drosophila melanogaster Dictyostelium discoideum Rattus norvegicus Mus musculus Plasmodium falciparum Homo sapiens Xenopus tropicalis Sus scrofa
Multifunctional anion exchangers	Mus musculus Canis familiaris Taeniopygia guttata Saccharomyces cerevisiae Sus scrofa Danio rerio Gallus gallus Bos taurus Homo sapiens Schizosaccharomyces pombe Xenopus tropicalis Rattus norvegicus Dictyostelium discoideum Drosophila melanogaster Caenorhabditis elegans
Pyrimidine biosynthesis	Saccharomyces cerevisiae Sus scrofa Schizosaccharomyces pombe Xenopus tropicalis Caenorhabditis elegans Homo sapiens Dictyostelium discoideum Plasmodium falciparum Mus musculus Rattus norvegicus Taeniopygia guttata Canis familiaris Drosophila melanogaster Bos taurus Arabidopsis thaliana Gallus gallus Danio rerio
Reversible hydration of carbon dioxide	Homo sapiens Taeniopygia guttata Sus scrofa Rattus norvegicus Mus musculus Caenorhabditis elegans Bos taurus Danio rerio Xenopus tropicalis Oryza sativa Drosophila melanogaster Canis familiaris Gallus gallus Arabidopsis thaliana
Stimuli-sensing channels	Homo sapiens Xenopus tropicalis Bos taurus Gallus gallus Mus musculus Sus scrofa Canis familiaris Danio rerio Drosophila melanogaster Rattus norvegicus Taeniopygia guttata Caenorhabditis elegans
Urea cycle	Schizosaccharomyces pombe Mus musculus Canis familiaris Arabidopsis thaliana Rattus norvegicus Oryza sativa Danio rerio Sus scrofa Xenopus tropicalis Gallus gallus Bos taurus Taeniopygia guttata Homo sapiens Saccharomyces cerevisiae

Reactome Annotations from Targets (via Uniprot)

Description	Species
Regulation of gene expression by Hypoxia-inducible Factor	Homo sapiens (CAH9_HUMAN)
Reversible hydration of carbon dioxide	Homo sapiens (CAH9_HUMAN)

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

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

Synonyms (125)
Vendors (7)
Annotations (30)
Representations (2)
Notes (20)
Targets (2)
Clustered (2)
Reactome (2)
Rings (0)
Analogs (0)