4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate

C167H167F6N2O44S7+ — CID 161146184

About 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate

4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate (PubChem CID 161146184) has the molecular formula C167H167F6N2O44S7+ and a molecular weight of 3244.60 g/mol. Its IUPAC name is 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate
• PubChem CID: 161146184
• Molecular Formula: C167H167F6N2O44S7+
• Molecular Weight: 3244.60 g/mol
• Exact Mass: 3241.88
• IUPAC Name: 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate
• SMILES: CC(C)(C)C(=O)OC(COc1ccc(CC2SC(=O)CC2=O)cc1)c1cccc(C(F)(F)F)c1.CCCCCC(=O)OC(COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(OC)cc1.COc1cccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)c1.COc1cccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)c1.COc1cccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)c1.COc1cccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)c1.O=C1CC(=O)C(Cc2ccc(OCC(OC(=O)[N+]3=CCN=C3)c3cccc(C(F)(F)F)c3)cc2)S1
• InChI: InChI=1S/C26H30O6S.C25H25F3O5S.C24H20F3N2O5S.2C24H24O8S.2C22H22O6S/c1-3-4-5-6-25(28)32-23(19-9-13-20(30-2)14-10-19)17-31-21-11-7-18(8-12-21)15-24-22(27)16-26(29)33-24;1-24(2,3)23(31)33-20(16-5-4-6-17(12-16)25(26,27)28)14-32-18-9-7-15(8-10-18)11-21-19(29)13-22(30)34-21;25-24(26,27)17-3-1-2-16(11-17)20(34-23(32)29-9-8-28-14-29)13-33-18-6-4-15(5-7-18)10-21-19(30)12-22(31)35-21;2*1-30-18-4-2-3-16(12-18)20(32-23(28)10-9-22(26)27)14-31-17-7-5-15(6-8-17)11-21-19(25)13-24(29)33-21;2*1-14(23)28-20(16-4-3-5-18(11-16)26-2)13-27-17-8-6-15(7-9-17)10-21-19(24)12-22(25)29-21/h7-14,23-24H,3-6,15-17H2,1-2H3;4-10,12,20-21H,11,13-14H2,1-3H3;1-7,9,11,14,20-21H,8,10,12-13H2;2*2-8,12,20-21H,9-11,13-14H2,1H3,(H,26,27);2*3-9,11,20-21H,10,12-13H2,1-2H3/q;;+1;;;;/t;;;4*20-,21?/m...1010/s1
• InChIKey: SXZGCRZZSGUTRI-MOFCTLJSSA-N
• XLogP: 28.65
• TPSA: 623.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 50
• Rotatable Bonds: 64
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3244.60
LogP ≤ 5	28.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate?

The IUPAC name of 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate (CID 161146184) is 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate.

What is the SMILES notation for 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate?

The canonical SMILES for 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate is CC(C)(C)C(=O)OC(COc1ccc(CC2SC(=O)CC2=O)cc1)c1cccc(C(F)(F)F)c1.CCCCCC(=O)OC(COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(OC)cc1.COc1cccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)c1.COc1cccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)c1.COc1cccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)c1.COc1cccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)c1.O=C1CC(=O)C(Cc2ccc(OCC(OC(=O)[N+]3=CCN=C3)c3cccc(C(F)(F)F)c3)cc2)S1.

What is the InChIKey of 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate?

The InChIKey is SXZGCRZZSGUTRI-MOFCTLJSSA-N. The full InChI is InChI=1S/C26H30O6S.C25H25F3O5S.C24H20F3N2O5S.2C24H24O8S.2C22H22O6S/c1-3-4-5-6-25(28)32-23(19-9-13-20(30-2)14-10-19)17-31-21-11-7-18(8-12-21)15-24-22(27)16-26(29)33-24;1-24(2,3)23(31)33-20(16-5-4-6-17(12-16)25(26,27)28)14-32-18-9-7-15(8-10-18)11-21-19(29)13-22(30)34-21;25-24(26,27)17-3-1-2-16(11-17)20(34-23(32)29-9-8-28-14-29)13-33-18-6-4-15(5-7-18)10-21-19(30)12-22(31)35-21;2*1-30-18-4-2-3-16(12-18)20(32-23(28)10-9-22(26)27)14-31-17-7-5-15(6-8-17)11-21-19(25)13-24(29)33-21;2*1-14(23)28-20(16-4-3-5-18(11-16)26-2)13-27-17-8-6-15(7-9-17)10-21-19(24)12-22(25)29-21/h7-14,23-24H,3-6,15-17H2,1-2H3;4-10,12,20-21H,11,13-14H2,1-3H3;1-7,9,11,14,20-21H,8,10,12-13H2;2*2-8,12,20-21H,9-11,13-14H2,1H3,(H,26,27);2*3-9,11,20-21H,10,12-13H2,1-2H3/q;;+1;;;;/t;;;4*20-,21?/m...1010/s1.

What are the key properties of 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate?

4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate has a molecular weight of 3244.60 g/mol, XLogP of 28.65, 64 rotatable bonds, 2 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 161146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).