5119182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 10 21 12 22 12 13 23 13 14 24 14 9 10 12 15 11 16 17 13 18 14 19 20 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 12 15 3 1 10 1 8 13 18 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 23 24 5.135 2.5369 3.403 6.8671 6.001 2.5369 4.269 4.269 4.269 5.135 3.403 3.403 6.001 3.403 4.269 4.481 4.8796 5.672 3.1909 2.7924 5.672 2 7.404 2.5369 2.405 0.905 2.405 1.405 -0.095 -2.095 -2.095 0.905 -0.095 1.405 -0.595 1.405 0.905 -1.595 1.525 -0.6776 0.0127 1.715 -0.0124 -0.7027 2.715 1.215 1.095 -2.715 3 3 8 10 9 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 246 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603800000000000000000000000000000000000000000000000000000000000000001A00000800000D14A08002000800000200080000900802000000000000000001400000011016000000004000052000010001CB6E044E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxybutane-1,2,4-tricarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxybutane-1,2,4-tricarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxybutane-1,2,4-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxybutane-1,2,4-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-oxidanylbutane-1,2,4-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hydroxybutane-1,2,4-tricarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OEJZZCGRGVFWHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.04265265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H10O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC(=O)O)C(C(C(=O)O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC(=O)O)C(C(C(=O)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.04265265 14 2 0 2 0 0 0 0 1 -1