70561184 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 15 8 8 8 8 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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 3 4 5 14 26 27 28 29 7 8 15 16 11 17 18 9 10 12 19 13 20 21 22 23 14 24 14 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 6.292 1.403 7.158 5.4259 6.292 1.403 2.269 1.403 0.5369 2.269 2.269 0.5369 2.269 1.403 1.1909 0.7924 2.481 2.8796 0 2.8059 2.889 2.269 1.649 0 2.8059 0.866 7.6949 4.889 5.755 3.62 0.31 4.12 4.12 2.62 4.31 4.81 3.31 2.81 2.81 5.81 1.81 1.81 1.31 4.8926 4.2023 4.2274 4.9177 3.12 3.12 5.81 6.43 5.81 1.5 1.5 0 3.81 3.81 2.31 8 8 8 8 8 8 8 8 9 10 12 13 9 10 12 13 14 14 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703802000000000000000000000000000000000000300000000000000000010000001A00000820000C0480980032068000021080022042000002000020200008880006088808262282111280700024C01108980780C0A00E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphorous acid;4-propylphenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphorous acid;4-propylphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphorous acid;4-propylphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphorous acid;4-propylphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphorous acid;4-propylphenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 phosphorous acid;4-propylphenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H12O.H3O3P/c1-2-3-8-4-6-9(10)7-5-8;1-4(2)3/h4-7,10H,2-3H2,1H3;1-3H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VNNKFCNWCGUCLF-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.07079595 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H15O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)O.OP(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=C(C=C1)O.OP(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.07079595 14 0 0 0 0 0 0 0 2 -1