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Showing structure for T3D2069: 1,2,7-Trichlorodibenzo-p-dioxin
158066 -OEChem-10171906203D 22 24 0 0 0 0 0 0 0999 V2000 -2.7469 -2.4561 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -0.3010 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4473 0.6679 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.2491 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 1.5477 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1034 -0.3029 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 1.0632 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -0.7649 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 0.6015 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -0.7509 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 1.9902 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -1.6918 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7712 1.0493 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 0.1755 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1897 1.5436 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -1.2452 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8144 0.1230 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 3.0564 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -2.7580 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 2.1163 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9926 2.2769 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -1.9755 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 158066 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.17 5 -0.17 6 0.08 7 0.08 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 6 4 5 6 7 8 9 rings 6 6 7 10 11 14 15 rings 6 8 9 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 0002697200000001 > <PUBCHEM_MMFF94_ENERGY> 47.7084 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411415077393060024 10616163 171 18411984693025136982 10967382 1 18410855443075081543 11132069 177 18410008832064494848 11471102 20 18410571773586204670 11806522 49 18409166619021453781 12236239 1 17748825220094337264 12251169 10 18410293609707480293 12390115 104 18057903354595423625 12403814 3 17821445742626811077 13140716 1 18195251241817311033 13214271 11 18342173392604932422 13862211 1 18410851079900154655 14115302 16 18113908186251975687 14144814 61 18338235964108845897 15196674 1 18338516335278974340 15442244 35 18122060910300500730 15536298 74 18341895143670828806 16945 1 18410575097885733829 17804303 29 18341897402481007969 18522853 276 18411418410129237833 19141452 34 18271528684611289423 200 152 18131346410635367173 20510252 161 18200314308258916033 20645477 70 18201158741900477326 21029758 11 18343014489526532825 21267235 1 18410583876477250422 21501502 16 18338797806071481090 221490 88 18264213693174044394 23402539 116 18337385036667104966 23402655 69 18341326695705835029 23463225 33 18408886200664733204 23557571 272 18202291281615463908 23559900 14 18340761658514664216 26918003 58 17894632582224361691 2748010 2 18411699867878437734 2871803 45 18334854996023895599 3312278 4 18412546517659644816 335352 9 18410573998073315709 34934 24 18409161108541691067 3545911 37 18411139138750149454 4214541 1 18410856529654354144 474 4 17386579071493965692 4990 188 18059585659425941412 5104073 3 18338517426274547488 58051976 378 18412265042988934892 69090 78 18412542094270825071 7364860 26 18340486784944956768 77779 3 18411420570761388852 8809292 202 18334297608306499323 9709674 26 18341336604153383758 9981440 41 17178847433262579232 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 9.36 2.09 0.61 3.25 0.41 0 -0.1 0 -0.98 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.427 > <PUBCHEM_SHAPE_VOLUME> 191 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2069: 1,2,7-Trichlorodibenzo-p-dioxin