132140 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 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 10 11 11 11 12 12 12 15 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 11 36 13 42 14 43 16 44 13 14 27 45 27 28 46 28 12 13 29 14 30 31 16 17 27 18 19 32 20 33 20 34 35 22 23 28 24 37 25 38 26 39 26 40 41 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 11 1 12 13 29 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 3.135 4.8671 0.5369 7.9409 4.001 1.403 10.539 8.807 10.106 8.374 3.135 2.269 4.001 1.403 9.673 8.807 10.539 8.807 10.539 9.673 9.24 10.106 8.374 10.106 8.374 9.24 9.673 9.24 3.672 2.6675 1.8705 11.0759 8.27 11.0759 9.673 2.5981 10.6429 7.837 10.6429 7.837 9.24 5.404 0 7.404 10.539 10.106 4.645 5.645 6.145 2.62 7.145 4.645 4.12 4.12 10.86 10.86 5.645 6.145 6.145 5.645 2.62 2.12 2.12 1.12 1.12 0.62 9.36 8.86 8.86 7.86 7.86 7.36 3.62 10.36 5.335 6.62 6.62 2.43 0.81 0.81 0 4.335 9.17 9.17 7.55 7.55 6.74 5.955 5.835 2.31 4.74 11.48 3 8 8 8 8 8 8 8 8 8 8 8 8 11 15 15 16 17 18 19 21 21 22 23 24 25 1 16 17 18 19 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 365 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 6 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 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C14A09802300E80000200880220D208020200002420000888014608C809373682151280714025E011099987CBC8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-hydroxybenzoic acid;2-hydroxybutanedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;2-oxidanylbenzoic acid;2-oxidanylbutanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzoic acid;malic acid;salicylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H6O3.C7H6O2.C4H6O5/c8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;5-2(4(8)9)1-3(6)7/h1-4,8H,(H,9,10);1-5H,(H,8,9);2,5H,1H2,(H,6,7)(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PBQGHMHRLALUEN-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.08999677 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)O.C1=CC=C(C(=C1)C(=O)O)O.C(C(C(=O)O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)O.C1=CC=C(C(=C1)C(=O)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 2021.10.14 190 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.08999677 28 1 0 1 0 0 0 0 3 -1