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Showing structure for CHEM043638: 2-Ethylhexyl tetrachlorophthalate
53801671 -OEChem-10101915113D 42 42 0 1 0 0 0 0 0999 V2000 0.5981 -2.4404 -1.8272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 1.1819 1.8334 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9837 -3.7303 -0.2071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 -1.9122 1.6313 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 0.5047 -0.7329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 0.9745 -2.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9791 2.4296 1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3344 3.0080 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2784 0.9800 -0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6986 -0.4970 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 1.7120 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9918 -0.6868 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 1.0692 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 -2.1564 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 3.1811 0.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6596 -2.3532 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2295 0.5222 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 -0.0939 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 0.7120 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -1.4611 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1982 0.1508 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 -2.0221 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -1.2162 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8544 2.1436 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 1.4956 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 -0.9426 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -1.0575 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 1.1906 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 1.6728 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8786 -0.2627 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8062 -0.1401 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8626 2.1139 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 0.5285 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5322 -2.6042 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 -2.7045 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 3.7270 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.3054 0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 3.6425 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5402 -1.9525 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5082 -1.8479 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8984 -3.4182 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 3.3900 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 7 24 1 0 0 0 0 7 42 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53801671 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 63 13 67 21 29 33 45 25 26 5 49 4 20 64 14 57 47 32 38 50 46 12 42 58 9 10 68 59 41 34 65 27 35 17 8 31 18 7 66 40 52 22 39 44 11 60 23 37 1 16 36 55 51 62 15 24 30 56 19 6 43 53 48 69 2 61 28 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 13 0.28 17 0.63 18 0.09 19 0.09 2 -0.18 20 0.18 21 0.18 22 0.18 23 0.18 24 0.63 3 -0.18 4 -0.18 42 0.5 5 -0.43 6 -0.57 7 -0.65 8 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 15 hydrophobe 1 16 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 24 anion 5 9 10 11 12 14 hydrophobe 6 18 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0334F2C700000003 > <PUBCHEM_MMFF94_ENERGY> 59.6707 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.654 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 11312057630540440783 11796584 16 17678164997692332219 12363563 72 16588023507066657685 12633257 1 18264205807614251417 12892183 10 18271236153708218456 13140716 1 17982715669901044964 13583140 156 17988347175111320801 14178342 30 18267028258684734215 14341114 176 18342175578817002563 14341114 328 17203327866475720943 14429115 67 18260838137391277083 14790565 3 18272921710331094416 14955137 171 18272086068239245678 15163728 17 13685439352480623264 16945 1 17767644367275112206 17492 89 18411422778538512275 1979834 28 18057910063941144191 20681677 274 18409166610801024649 20739085 24 18339631245267028432 21065199 12 18342735170269561153 21421861 104 18341345469429580011 23559900 14 18339078194880700629 23572383 38 18188489194400487875 2748010 2 16978112426331980158 2838139 119 11454730319501000290 3286 77 18334856108436204021 392239 28 17987783254484585427 5104073 3 18342454807700099305 7097593 13 18272081656674895069 7808743 9 12679453197360122715 8988823 20 18270964669727063637 > <PUBCHEM_SHAPE_MULTIPOLES> 477.91 11.14 3.95 1.81 15.46 0.43 -0.41 8 7.83 -0.3 0.57 -0.38 0.1 1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.482 > <PUBCHEM_SHAPE_VOLUME> 288.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043638: 2-Ethylhexyl tetrachlorophthalate
