13344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 19 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 2 1 3 1 5 -1 7 -1 8 -1 4 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 11 21 14 14 16 15 16 15 12 13 14 16 17 18 15 19 20 1 1 1 2 1 1 2 2 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 7.1962 2 3.0981 5.0981 6.3301 5.4641 2.866 2.5981 4.5981 2.5981 4.5981 3.732 4.0981 5.4641 3.0981 3.732 3.52 3.1215 4.6807 3.9904 4.7881 0.201 -1.799 2.299 -1.1651 -0.299 1.201 -2.299 1.433 -2.299 -0.299 -0.299 -0.799 0.567 0.201 0.567 -1.799 -0.2164 -0.9067 0.779 1.1776 -1.702 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 211 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180603800006000000000000000000000000000000000000000000000000000000000001A00000800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 tripotassium;citrate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 tripotassium;2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 tripotassium;2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 tripotassium;2-oxidanylpropane-1,2,3-tricarboxylate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 tripotassium;citrate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 QEEAPRPFLLJWCF-UHFFFAOYSA-K Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 305.894648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H5K3O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 306.3946 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 141 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 305.894648 16 0 0 0 0 0 0 0 4 1