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

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)