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Showing structure for #
79362 -OEChem-10091902193D 42 42 0 0 0 0 0 0 0999 V2000 -0.5793 -0.2504 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 1.0995 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 2.2131 0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 2.3022 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -0.3529 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 0.2420 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 0.3279 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -0.3888 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -0.2882 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 0.2908 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 0.3541 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 -0.3057 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 0.2182 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -0.4907 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 0.1985 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -1.8730 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -0.4949 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -2.5663 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -1.8773 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 1.6420 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -1.4231 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -0.2730 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 1.3205 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 0.1243 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 0.2331 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 1.3993 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -1.4587 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -0.3024 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -1.3676 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -0.1812 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3459 0.1858 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1078 1.3639 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 1.4291 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 0.2061 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -0.1856 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 0.1933 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4443 -1.3734 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 -2.4230 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 0.0100 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -3.6426 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 -2.4180 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 3.1845 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79362 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 12 19 15 45 99 5 105 109 126 34 115 122 23 21 47 8 98 112 62 91 58 65 88 82 119 125 36 25 100 22 89 63 56 66 120 73 11 13 69 124 130 104 26 90 68 87 93 32 78 52 39 70 85 92 121 41 60 40 64 37 9 42 57 108 31 6 103 10 96 27 110 71 75 95 116 51 102 16 38 17 7 106 53 2 132 30 4 20 133 81 113 29 43 59 33 61 48 50 72 84 3 14 76 127 118 49 117 79 55 131 67 128 28 111 107 18 94 97 101 80 44 114 77 35 86 24 83 74 54 129 123 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 11 0.28 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001360200000001 > <PUBCHEM_MMFF94_ENERGY> 39.0727 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.669 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17989205975845248218 10299344 5 18186803591613919146 10411042 1 18053662757992101879 11315181 36 18261111893689264445 12091667 2 17774999094493629108 12596602 18 18410011040210610856 12616971 3 17313395525792946196 13073987 5 18342460297148474058 13288520 33 17822008735461313943 13403585 85 18201721755877175856 14251764 18 18113338639946010876 14844126 61 18339084908173638563 14849402 71 18263368161150841236 14933364 13 18273215309883930080 15183329 4 17240477027563217138 15461852 350 17417804067355566093 15716309 27 17967250910429271854 17093844 174 18343860013593369440 17780758 139 18409729556153341653 17844677 252 18271250512195319640 21095123 145 18131350865117879158 21150785 3 10303806588966712544 21360442 43 10303800000282100852 23081809 10 17894919551049696124 23402539 116 16950280706470247694 23466295 7 15287351958087043755 23522609 53 17824008713154038148 23559900 14 18266735969255101001 3663271 9 18408038499386698330 4938544 92 18335419015503769453 5104073 3 18270689653632684242 58260988 114 16516548714943388739 9953998 17 18409730659801713912 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 22.32 1.96 1.01 62.36 0.02 -0.14 -2.91 7.76 -5.01 0.31 -0.36 0.15 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 779.981 > <PUBCHEM_SHAPE_VOLUME> 227.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001452 (Mono-n-octyl phthalate (MnOP))
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3D Structure for EE001452 (Mono-n-octyl phthalate (MnOP))
×
79362 -OEChem-10091902193D 42 42 0 0 0 0 0 0 0999 V2000 -0.5793 -0.2504 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8287 1.0995 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 2.2131 0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8057 2.3022 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 -0.3529 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6694 0.2420 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 0.3279 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -0.3888 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8026 -0.2882 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 0.2908 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 0.3541 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3378 -0.3057 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 0.2182 -0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9111 -0.4907 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 0.1985 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -1.8730 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0025 -0.4949 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -2.5663 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0937 -1.8773 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 1.6420 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3098 -1.4231 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -0.2730 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 1.3205 -0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8156 0.1243 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 0.2331 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 1.3993 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 -1.4587 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -0.3024 1.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -1.3676 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 -0.1812 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3459 0.1858 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1078 1.3639 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5919 1.4291 -0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 0.2061 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2041 -0.1856 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2695 0.1933 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4443 -1.3734 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 -2.4230 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 0.0100 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1648 -3.6426 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 -2.4180 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 3.1845 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 79362 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 12 19 15 45 99 5 105 109 126 34 115 122 23 21 47 8 98 112 62 91 58 65 88 82 119 125 36 25 100 22 89 63 56 66 120 73 11 13 69 124 130 104 26 90 68 87 93 32 78 52 39 70 85 92 121 41 60 40 64 37 9 42 57 108 31 6 103 10 96 27 110 71 75 95 116 51 102 16 38 17 7 106 53 2 132 30 4 20 133 81 113 29 43 59 33 61 48 50 72 84 3 14 76 127 118 49 117 79 55 131 67 128 28 111 107 18 94 97 101 80 44 114 77 35 86 24 83 74 54 129 123 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 11 0.28 13 0.63 14 0.09 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.63 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 20 anion 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 6 14 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0001360200000001 > <PUBCHEM_MMFF94_ENERGY> 39.0727 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.669 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17989205975845248218 10299344 5 18186803591613919146 10411042 1 18053662757992101879 11315181 36 18261111893689264445 12091667 2 17774999094493629108 12596602 18 18410011040210610856 12616971 3 17313395525792946196 13073987 5 18342460297148474058 13288520 33 17822008735461313943 13403585 85 18201721755877175856 14251764 18 18113338639946010876 14844126 61 18339084908173638563 14849402 71 18263368161150841236 14933364 13 18273215309883930080 15183329 4 17240477027563217138 15461852 350 17417804067355566093 15716309 27 17967250910429271854 17093844 174 18343860013593369440 17780758 139 18409729556153341653 17844677 252 18271250512195319640 21095123 145 18131350865117879158 21150785 3 10303806588966712544 21360442 43 10303800000282100852 23081809 10 17894919551049696124 23402539 116 16950280706470247694 23466295 7 15287351958087043755 23522609 53 17824008713154038148 23559900 14 18266735969255101001 3663271 9 18408038499386698330 4938544 92 18335419015503769453 5104073 3 18270689653632684242 58260988 114 16516548714943388739 9953998 17 18409730659801713912 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 22.32 1.96 1.01 62.36 0.02 -0.14 -2.91 7.76 -5.01 0.31 -0.36 0.15 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 779.981 > <PUBCHEM_SHAPE_VOLUME> 227.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$