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Showing structure for T3D3985: Perfluorooctanoic acid
9554 -OEChem-10201916123D 26 25 0 0 0 0 0 0 0999 V2000 -1.0539 1.9481 -0.2014 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 1.2581 -1.5025 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.6487 1.0783 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.2934 1.7581 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.1669 -2.1654 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4525 -1.3197 -1.3550 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -0.7623 1.9165 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 -1.7942 0.4870 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -1.7149 -0.6823 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -1.3046 1.0212 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -0.6120 -1.6013 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 -1.7554 -0.2365 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 0.8422 -0.5956 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 1.3007 1.1093 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -0.2740 1.2669 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 0.3287 0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 1.6773 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 0.8598 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5314 0.5262 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -0.2391 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -0.6431 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -0.7254 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -0.5967 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2786 0.3000 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 0.5913 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 1.1082 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9554 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 52 112 123 70 57 110 22 122 56 98 48 76 14 105 60 31 106 95 118 24 101 6 28 68 20 11 69 92 107 29 36 119 47 39 58 94 91 46 18 104 34 93 42 103 53 10 45 75 90 121 3 74 84 111 96 25 113 80 63 86 8 116 73 99 115 64 2 17 120 82 81 19 15 97 66 41 43 62 50 30 100 12 67 51 78 26 102 108 5 88 16 87 117 7 40 38 71 109 4 23 54 114 77 59 61 27 44 13 85 35 83 37 33 79 55 72 89 49 9 65 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.34 14 -0.34 15 -0.34 16 -0.65 17 -0.57 18 0.68 19 0.68 2 -0.34 20 0.68 21 0.68 22 0.68 23 0.74 24 1.02 25 0.66 26 0.5 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 16 acceptor 1 17 acceptor 3 16 17 25 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 0000255200000001 > <PUBCHEM_MMFF94_ENERGY> 19.4393 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.281 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 10953726833454187213 10863032 1 18201725062928043142 10948715 1 18410299124477273268 11132069 177 18412259532319034066 12011746 2 14189304737537720832 12403814 3 18343297054823478628 13221675 6 18334296448406580545 13224815 77 16370445561681883726 13581323 91 16271924930587665183 14223421 5 17840856688470343107 15309172 13 18410857659389125535 15775835 57 18202005434077027238 16945 1 18269543975506470611 17349148 13 12757143576418435696 18186145 218 18334576832899480542 19422 9 18342740719203965654 200 152 16660360368314936690 23402539 116 14634863171524332170 23419403 2 15176342055278797487 23557571 272 14490465379180073471 23559900 14 18341332185169846302 296302 2 18131917069743763948 474 4 18116438235606893396 74978 22 14979666732339480098 > <PUBCHEM_SHAPE_MULTIPOLES> 393.64 6.47 1.61 1.52 0.49 0.01 -0.1 0.19 0.6 0.23 -0.07 -0.24 -0.02 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 857.119 > <PUBCHEM_SHAPE_VOLUME> 209 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3985: Perfluorooctanoic acid