18954 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 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 4 -1 5 -1 8 1 9 1 10 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 11 21 14 14 15 16 15 16 30 31 32 33 26 27 28 29 22 23 24 25 12 13 14 15 17 18 16 19 20 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 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 2.5 3.732 2.866 0.2679 0 2 0 6.269 6.269 1.866 2 1.134 1.5 2.866 1.134 0.5 0.9219 0.5234 2.0826 1.3923 2.19 2.403 1.3291 1.556 2.176 6.8059 5.732 5.959 6.579 6.8059 5.732 5.959 6.579 1.134 2 3.5 0 3.732 0 2 1.866 4.9399 6.269 2 1.5 2.866 2.5 0.5 2.866 2.0826 1.3923 3.0781 3.4766 0.597 6.579 5.959 6.8059 5.732 5.2499 4.6299 5.4768 4.403 2.176 1.556 2.403 1.3291 0 Compound Canonicalized 5 2010.07.16 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 4 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 00000371E0633800000000000000000000000000000000000000000000000000000000000000001A00100800000C44808000000800000200080000900802000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 triammonium;citrate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 triammonium;2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 triazanium;2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 triazanium;2-oxidanylpropane-1,2,3-tricarboxylate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 triammonium;citrate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H8O7.3H3N/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);3*1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 YWYZEGXAUVWDED-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 243.10665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H17N3O7 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 243.21508 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 144 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 243.10665 16 0 0 0 0 0 0 0 4 1