123745 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 15 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 7 8 9 10 12 12 12 13 13 13 14 14 14 2 7 8 11 12 15 22 15 16 23 17 24 25 26 16 17 13 14 15 16 18 19 17 20 21 1 1 1 2 1 1 1 2 1 1 1 1 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 22 23 24 25 26 5.9702 5.1042 2.6106 2.9114 3.7382 5.3306 6.8362 6.4702 5.2382 3.6248 5.4702 4.2382 3.7382 4.7382 3.2533 4.2382 4.5646 3.2632 3.2632 5.2922 5.1636 2 4.0482 5.223 7.3732 7.0902 -0.0154 0.4846 0.5771 -1.1288 2.5827 -2.509 -0.5154 0.8506 1.7166 -2.2082 -0.8814 -0.0154 0.8506 -0.8814 -0.189 1.7166 -1.8662 1.2491 0.4521 -1.1597 -0.4305 0.4694 3.1196 -3.1196 -0.2054 0.8506 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 364 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 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C02000000000000000000000000000000000000000000000000000000000000001A00000820000C44808000000800000310084000900882000000000000000001400000010016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phosphonooxypropane-1,2,3-tricarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phosphonooxypropane-1,2,3-tricarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phosphonooxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phosphonooxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phosphonooxypropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phosphonooxypropane-1,2,3-tricarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H9O10P/c7-3(8)1-6(5(11)12,2-4(9)10)16-17(13,14)15/h1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XTRHYDMWPCTCKN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.99333348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H9O10P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(CC(=O)O)(C(=O)O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(CC(=O)O)(C(=O)O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 271.99333348 17 0 0 0 0 0 0 0 1 -1