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Showing structure for #
188119 -OEChem-10101915113D 26 25 0 0 0 0 0 0 0999 V2000 -2.1513 -1.8202 1.8379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 2.6158 0.0809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -1.8834 -0.1237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 2.9105 0.3417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 -0.4282 -0.9736 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 0.3412 -0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.3716 -0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.0205 -2.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.9093 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -0.0129 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.3184 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -1.4858 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.9236 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -1.1428 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.2220 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 0.1002 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 0.6869 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -2.1787 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 -1.7567 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 0.6767 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 0.9042 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -1.7858 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -1.1776 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 1.2061 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 0.9431 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -0.5047 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188119 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 110 125 83 87 77 81 67 9 100 102 18 109 43 82 106 124 57 16 44 96 92 108 15 60 63 55 113 91 68 25 90 56 123 45 80 26 101 84 115 65 120 54 116 17 107 112 46 126 32 50 35 89 49 129 6 97 27 99 64 72 93 58 98 4 59 48 127 71 53 21 85 34 79 88 95 119 69 73 24 75 20 39 36 118 19 86 38 114 52 11 76 122 37 51 1 7 42 62 78 28 61 47 70 14 111 117 66 104 13 31 105 128 30 94 40 130 29 10 74 23 41 103 3 8 22 33 12 5 131 121 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.29 10 0.28 11 0.28 12 0.29 13 0.29 14 0.29 15 0.29 2 -0.29 26 0.5 3 -0.29 4 -0.29 5 1.51 6 -0.55 7 -0.55 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 8 acceptor 1 9 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0002DED700000002 > <PUBCHEM_MMFF94_ENERGY> 8.6879 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.159 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18191585456922706928 12251169 10 18335136462458021105 12500047 106 18188491259529995187 12633257 1 18115859703126351074 14178342 30 17531248404323165699 14289901 80 18269270330007331418 14648413 74 18412546479210764930 15375462 6 18267866257874344833 15775835 57 17560795567305817345 16945 1 18194387901598051607 201361 129 18339921627683832864 20344682 10 17757559924763978875 20361792 2 15285357340392737359 22169311 14 18336266747389387923 22959321 28 18125160686702846384 23419403 2 15879245669745265603 23532345 11 18040438827826367363 5845 1 16370995334612474335 81228 2 15069998110830954517 > <PUBCHEM_SHAPE_MULTIPOLES> 296.54 6.3 2.91 1.47 0.24 1.55 -0.46 1.63 1.76 0.47 0.67 -0.31 -0.49 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 512.34 > <PUBCHEM_SHAPE_VOLUME> 200.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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3D-SDF
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InChI
Structure for EE001463 (bis(1,3-Dichloro-2-propyl) phosphate (BDCPP))
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3D Structure for EE001463 (bis(1,3-Dichloro-2-propyl) phosphate (BDCPP))
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188119 -OEChem-10101915113D 26 25 0 0 0 0 0 0 0999 V2000 -2.1513 -1.8202 1.8379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 2.6158 0.0809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -1.8834 -0.1237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 2.9105 0.3417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 -0.4282 -0.9736 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 0.3412 -0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.3716 -0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.0205 -2.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.9093 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -0.0129 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.3184 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -1.4858 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.9236 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -1.1428 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.2220 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 0.1002 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 0.6869 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -2.1787 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 -1.7567 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 0.6767 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 0.9042 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -1.7858 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -1.1776 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 1.2061 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 0.9431 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -0.5047 -2.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188119 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 110 125 83 87 77 81 67 9 100 102 18 109 43 82 106 124 57 16 44 96 92 108 15 60 63 55 113 91 68 25 90 56 123 45 80 26 101 84 115 65 120 54 116 17 107 112 46 126 32 50 35 89 49 129 6 97 27 99 64 72 93 58 98 4 59 48 127 71 53 21 85 34 79 88 95 119 69 73 24 75 20 39 36 118 19 86 38 114 52 11 76 122 37 51 1 7 42 62 78 28 61 47 70 14 111 117 66 104 13 31 105 128 30 94 40 130 29 10 74 23 41 103 3 8 22 33 12 5 131 121 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.29 10 0.28 11 0.28 12 0.29 13 0.29 14 0.29 15 0.29 2 -0.29 26 0.5 3 -0.29 4 -0.29 5 1.51 6 -0.55 7 -0.55 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 8 acceptor 1 9 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0002DED700000002 > <PUBCHEM_MMFF94_ENERGY> 8.6879 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.159 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18191585456922706928 12251169 10 18335136462458021105 12500047 106 18188491259529995187 12633257 1 18115859703126351074 14178342 30 17531248404323165699 14289901 80 18269270330007331418 14648413 74 18412546479210764930 15375462 6 18267866257874344833 15775835 57 17560795567305817345 16945 1 18194387901598051607 201361 129 18339921627683832864 20344682 10 17757559924763978875 20361792 2 15285357340392737359 22169311 14 18336266747389387923 22959321 28 18125160686702846384 23419403 2 15879245669745265603 23532345 11 18040438827826367363 5845 1 16370995334612474335 81228 2 15069998110830954517 > <PUBCHEM_SHAPE_MULTIPOLES> 296.54 6.3 2.91 1.47 0.24 1.55 -0.46 1.63 1.76 0.47 0.67 -0.31 -0.49 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 512.34 > <PUBCHEM_SHAPE_VOLUME> 200.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$