192120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 19 11 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 4 -1 6 -1 7 -1 3 3 4 5 6 7 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 19 19 20 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 13 32 16 16 17 18 17 18 19 25 20 26 21 27 14 15 16 17 28 29 18 30 31 20 21 22 23 24 33 24 34 35 36 37 38 39 40 41 42 43 44 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 5.7331 0.5369 3.635 4.8671 4.001 1.403 1.135 3.135 1.135 3.135 1.403 4.8671 3.135 2.269 2.635 4.001 2.269 1.635 3.135 2.269 4.001 2.269 4.001 3.135 4.001 0.5369 5.7331 2.0569 1.6584 3.2176 2.5274 3.325 1.732 4.538 3.135 4.311 4.538 3.691 0.2269 0 0.8469 5.4231 6.27 6.0431 2.5 0.5 1.134 2 3.5 0 3.732 0 2 9.352 8.352 8.352 2 1.5 2.866 2.5 0.5 2.866 8.352 7.852 7.852 6.852 6.852 6.352 9.852 7.852 7.852 2.0826 1.3923 3.0781 3.4766 0.597 6.542 6.542 5.732 9.3151 10.1621 10.389 8.389 7.542 7.3151 7.3151 7.542 8.389 8 8 8 8 8 8 19 19 20 21 22 23 20 21 22 23 24 24 -1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 326 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703C20004000000000000000000000000000000000300000000000000000010000001A00000800000C44809002320E80000600880020D208020208002020000888014688880D273684311A80702225E0150BA807CB660C0A00000008000040000000001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;sodium;1,2,3-trimethoxybenzene;citrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate;1,2,3-trimethoxybenzene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate;1,2,3-trimethoxybenzene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;sodium;2-hydroxypropane-1,2,3-tricarboxylate;1,2,3-trimethoxybenzene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;sodium;2-oxidanylpropane-1,2,3-tricarboxylate;1,2,3-trimethoxybenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 potassium;sodium;1,2,3-trimethoxybenzene;citrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H12O3.C6H8O7.K.Na/c1-10-7-5-4-6-8(11-2)9(7)12-3;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h4-6H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;;2*+1/p-3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RWFAARARVXACLW-UHFFFAOYSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.03564750 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H17KNaO10- Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=CC=C1)OC)OC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=CC=C1)OC)OC.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Na+].[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 168 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 419.03564750 27 0 0 0 0 0 0 0 4 -1