187828 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 33 11 11 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 1 3 1 5 -1 7 -1 9 -1 10 -1 12 1 13 1 1 1 1 1 4 4 5 6 7 8 12 13 14 14 14 15 16 17 17 18 19 20 20 20 21 21 21 9 10 11 21 15 27 12 12 13 13 16 18 15 17 20 16 19 18 22 19 23 24 25 26 28 29 30 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 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 27 28 29 30 2.4335 4.1656 0.7015 0.5369 3.135 1.403 4.001 4.8671 3.2996 1.5675 2.9335 2.269 4.001 1.403 1.403 2.269 2.269 3.135 3.135 0.5369 1.9335 2.269 3.672 0.2269 0 0.8469 0 2.4705 1.6235 1.3966 0.866 0.866 0.866 7.269 8.769 8.769 4.269 5.769 1.366 0.366 0 8.269 5.269 5.769 6.769 7.269 5.269 5.769 6.769 5.269 1.732 4.649 7.079 5.8059 4.959 4.732 6.959 2.042 2.269 1.422 8 8 8 8 8 8 14 14 15 16 17 18 15 17 16 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 295 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 1 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 00000371C0733C30000000004000000000000000000000000000300000000000000000010000001E01040800000C0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0200E00400040040810000080008008102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-methyl-4,6-dinitro-phenol;methyl-dioxido-oxo-lambda5-arsane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-methyl-4,6-dinitrophenol;methyl-dioxido-oxoarsorane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-methyl-4,6-dinitrophenol;methyl-dioxido-oxo-&lambda;<SUP>5</SUP>-arsane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;2-methyl-4,6-dinitrophenol;methyl-dioxido-oxo-lambda5-arsane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;methyl-bis(oxidanidyl)-oxidanylidene-lambda5-arsane;2-methyl-4,6-dinitro-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;keto-methyl-dioxido-arsorane;2-methyl-4,6-dinitro-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H6N2O5.CH5AsO3.2Na/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14;1-2(3,4)5;;/h2-3,10H,1H3;1H3,(H2,3,4,5);;/q;;2*+1/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QJQKPQISRLUNHD-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.937023 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H9AsN2Na2O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.07 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C[As](=O)([O-])[O-].[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C[As](=O)([O-])[O-].[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.937023 21 0 0 0 0 0 0 0 4 -1