24877 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 26 26 26 26 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 3 2 3 3 3 4 3 14 -1 15 -1 16 -1 17 -1 18 -1 19 -1 20 -1 21 -1 22 -1 23 -1 24 -1 25 -1 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 14 15 26 11 16 17 27 12 18 19 28 12 20 21 29 13 22 23 30 13 24 25 31 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 3.673 6.0391 6.673 4.173 5.173 6.673 7.2638 2.9659 6.673 5.173 6.173 2 6.173 4.173 5.173 7.173 5.673 7.005 6.2979 3.9318 2.7071 7.173 3.4659 4.173 5.173 5.173 7.5391 8.1298 3.2247 7.5391 5.173 2.7893 3.4233 -0.6748 -4.2729 1.9233 1.0573 4.1304 4.014 -2.4068 -3.2729 1.9233 4.2729 -3.2729 1.9233 2.9233 0.1912 -0.6748 3.1645 4.3892 3.7552 3.0481 -1.5408 -4.98 -3.2729 -4.2729 0.9233 1.5573 4.6304 4.98 -2.9068 -2.2729 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100003E038000002000000000000000000000000000000000000000000000000000000000000000200000000000000000000000100040000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetraferric;phosphonato phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(3+);phosphonato phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(3+);phosphonato phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(3+);phosphonato phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron(3+);phosphonato phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tetraferric;phosphonato phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CADNYOZXMIKYPR-UHFFFAOYSA-B Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 745.47552 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Fe4O21P6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 745.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[O-]P(=O)([O-])OP(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 745.47552 31 0 0 0 0 0 0 0 7 -1