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Showing structure for T3D3655: Di-n-propyl phthalate
8559 -OEChem-10171908433D 36 36 0 0 0 0 0 0 0999 V2000 -2.1249 -0.4862 -0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -0.3067 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 0.2539 1.9006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.7477 1.4925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8228 1.3935 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 1.2063 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -2.3705 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -1.6312 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 -1.5495 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -1.5038 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 2.5905 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 2.2162 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 0.3576 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -0.0326 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 -3.5125 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -2.8910 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 3.6003 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 3.4132 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -2.7644 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -1.7209 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8948 -0.7495 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9619 -1.6303 -1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9099 -1.1235 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -2.1785 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.3647 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -1.4510 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 2.7484 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 2.1090 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -3.1364 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -4.0856 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -4.1945 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 -3.7854 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 -2.9568 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 -2.8935 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.5327 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 4.2011 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 17 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8559 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 71 94 26 49 21 74 10 59 78 20 62 79 14 73 58 12 61 92 41 87 3 27 13 84 64 77 75 82 15 37 81 43 68 90 52 83 70 34 4 36 16 45 25 22 31 11 67 93 51 66 38 29 6 9 47 23 48 88 55 60 80 44 91 33 7 35 24 54 30 72 85 96 53 28 17 40 65 18 95 50 57 46 89 69 32 42 63 56 86 19 39 2 5 76 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.28 11 -0.15 12 -0.15 13 0.63 14 0.63 17 -0.15 18 -0.15 2 -0.43 27 0.15 28 0.15 3 -0.57 35 0.15 36 0.15 4 -0.57 5 0.09 6 0.09 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 15 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 6 5 6 11 12 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000216F00000001 > <PUBCHEM_MMFF94_ENERGY> 41.4265 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17844514699511844969 12107183 9 18341908407063245403 12553582 1 18333447616887937395 13009979 54 17987816209911306323 13083527 12 18119787330797490976 14863182 85 17693647521575706984 15669948 3 17827357675047154672 17539 30 18265604399242049308 18915476 22 17612885107224735883 19141452 34 18199756846977974979 20388580 30 18197494232722007607 20602899 9 17695335984910383569 20645477 70 17830439937032166703 20671657 53 18339077198147731151 21421566 26 18339370643271785134 21452121 199 18265601246862635040 23402539 116 17679033604106089614 23419403 2 17111782566791132057 23559900 14 17834110846044223098 23598288 3 18044678411329213660 23598291 2 18340777056383357259 257057 1 18410289224546189444 2748010 2 18260827081650247448 3057174 1 17179973341352304876 3060560 45 17398097744068947245 4280585 95 18336814360473894778 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 7.23 4.99 1.13 4.25 1.31 0.32 -12.62 -1.88 -1.14 -2.2 -0.5 -0.08 -0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 704.323 > <PUBCHEM_SHAPE_VOLUME> 202.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3655: Di-n-propyl phthalate