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Showing structure for T3D2064: 1,3,9-Trichlorodibenzo-p-dioxin
93472 -OEChem-10171906163D 22 24 0 0 0 0 0 0 0999 V2000 -1.7619 3.0744 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 2.5136 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 -1.2666 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 1.1085 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0975 -1.7258 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 0.5189 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 -0.8656 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -1.1363 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 1.3558 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -1.4220 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 0.8046 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -1.9732 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 0.8007 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 -0.5858 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8941 -0.0315 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -1.4180 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -2.5028 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 -3.0531 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 1.4482 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 0.3816 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -2.0659 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 3 15 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 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 93472 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 0.18 16 -0.15 17 -0.15 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> 00016D2000000001 > <PUBCHEM_MMFF94_ENERGY> 46.5048 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410571756248333164 10967382 1 18266740366599823076 11471102 20 18410290332943066494 11806522 49 18408322185359124815 12032990 46 18410859845400839639 12403259 226 18410569548682739228 12403260 363 18409441471274619064 12916754 54 18413111641077585851 13140716 1 18121211245636835954 13221675 6 18411136913704174838 14144814 61 18338797819067243762 14178342 30 18193823861097217594 14223421 5 18410572868565735092 14790565 3 17616545390045168101 15196674 1 18410573967987412711 15375462 6 18410294747990092204 15442244 35 18193838146100583778 15536298 74 18342176678597688006 16945 1 18410575041792650662 17492 89 18338516335453963675 17802600 8 18411133628185769914 17804303 29 18339367366095674014 18186145 218 18200881669037995040 200 152 18201711856489151087 20510252 161 18342457006675829673 20559304 39 18410293618830301224 20645477 70 18412825802161304374 21029758 11 18339919411723255565 21267235 1 18411145735514474182 21501502 16 18338520741984121768 21652331 79 18411138073308259085 221490 88 18409455777926979962 2334 1 18338516339737510924 23402539 116 18343576352958593631 23463225 33 18409730642811625118 23558518 356 18262244309146203033 23559900 14 18340480071994800090 238 59 16237552801155303317 25610 137 18410293640109971901 2748010 2 18339077090588536084 2871803 45 18334571343762646359 3286 77 18333729092185972358 335352 9 18050286959939045532 34934 24 18268142244262893167 350125 39 18410859841216817552 474 4 17532097266371369012 5104073 3 18410855434437506257 5283173 99 18115573860980770893 537710 114 18337396066401603389 58051976 378 18412263973642434852 69090 78 18343579659524372079 7364860 26 18341332275379899268 7832392 63 18122906421809768800 8809292 202 18260834816712027587 9709674 26 18411143515042866390 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 7.74 2.75 0.61 2.22 1.74 0 -1.8 0 -0.27 0 0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.609 > <PUBCHEM_SHAPE_VOLUME> 191 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2064: 1,3,9-Trichlorodibenzo-p-dioxin