123908 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 9 9 9 10 10 11 11 11 9 18 10 19 12 20 12 13 21 14 22 13 14 10 11 12 13 15 14 16 17 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 9 1 10 11 12 3 1 10 2 9 13 15 3 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 4.7057 5.0718 3.3397 2.4737 6.8038 3.1133 5.9378 2 4.2057 5.0718 3.7057 3.3397 5.9378 2.9398 4.5348 4.3215 3.2308 4.3957 5.6087 2.8028 7.3407 2.6384 -1.4071 0.9589 -2.0411 -0.5411 -0.0411 1.9526 -1.5411 0.6258 -0.5411 -0.0411 0.325 -1.0411 -0.5411 0.9678 0.2689 0.3969 -0.0736 -1.944 1.2689 -2.3511 -0.3511 2.3511 3 3 9 10 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 271 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603C00000000000000000000000000000000000000000000000000000000000000001A00000800000C54A08002000800000200080000900802000000000000000001400000011016000000004000052000010000CB26000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dihydroxypropane-1,2,3-tricarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dihydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dihydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dihydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-bis(oxidanyl)propane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-dihydroxypropane-1,2,3-tricarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZMJBYMUCKBYSCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.02191721 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H8O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 152 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 208.02191721 14 2 0 2 0 0 0 0 1 -1