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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D2422: 3,4-Dichlorodibenzofuran
56780 -OEChem-10171907473D 21 23 0 0 0 0 0 0 0999 V2000 -2.5946 -2.3670 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 0.2046 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -1.4428 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0847 0.7795 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 -0.4947 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -0.7882 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 1.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4567 1.4290 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 -1.3955 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 1.6669 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.3707 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 0.8471 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -0.5405 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 2.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3508 2.5097 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -2.4729 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 2.5299 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6103 1.4869 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 -0.9645 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56780 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.28 6 0.14 7 0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 5 3 4 5 6 7 rings 6 4 6 8 10 12 13 rings 6 5 7 9 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000DDCC00000001 > <PUBCHEM_MMFF94_ENERGY> 30.5203 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411133619633200272 10616163 171 18412547647178664550 10967382 1 18410855438679738054 11132069 177 18411414037820810688 11471102 20 18410570678074229540 12032990 46 18410299111629216723 12251169 10 18410292493068717906 12932764 1 17458616787964012558 13140716 1 18410854403576841347 13221675 6 18409730642669258795 13380535 76 18412544284435244175 14115302 16 18260275165493456045 14144814 61 18338234869119090720 14325111 11 18410573963972293088 14790565 3 15595282537634682901 15196674 1 18410855503088390759 15442244 35 18194399992279117018 15536298 74 18342457036983147988 16945 1 18338517417637100198 17802600 8 18410568462034823392 17804303 29 18340209566459521974 18186145 218 18040428902025252542 18522853 276 18413386519032197608 193761 8 16320905205677117798 200 152 18059848459505189997 20510252 161 18200313204399683897 20528008 55 18411978057474302569 20645477 70 18341330007062498711 20871998 184 18201722885627804135 21029758 11 18343576344279215345 21267235 1 18410583863613447530 21501502 16 18410012143642457584 221490 88 18337679710553037282 2334 1 18266741461763729542 23402539 116 18271235054771311533 23402655 69 18341886347636095549 23463225 33 18408604747236725020 23557571 272 18199762490554640814 23559900 14 18413385437069398754 2748010 2 18339641260228234374 3312278 4 18410858793075609123 335352 9 18194683661588269470 34934 24 18410004464114442251 474 4 17241620579464048628 5104073 3 18411136960911652442 528886 8 18411414024930556059 53812653 166 18271802462558109056 57096353 35 18337111297179377588 69090 78 18412822473967500287 7364860 26 18270117903607660822 8809292 202 18334861636038229571 9709674 26 18342179933819402030 > <PUBCHEM_SHAPE_MULTIPOLES> 306.56 7.07 2.06 0.62 0.16 0.36 0 0.21 0 0.72 0 0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 675.254 > <PUBCHEM_SHAPE_VOLUME> 168.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2422: 3,4-Dichlorodibenzofuran