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Showing structure for T3D0395: 2,3'-Dichlorobiphenyl
33100 -OEChem-10171906453D 22 23 0 0 0 0 0 0 0999 V2000 1.0014 -2.5194 0.2729 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 0.3358 1.9796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 0.1267 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9473 0.1933 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 0.2493 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 -0.0606 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7131 -0.9467 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 1.4419 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 0.1848 0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 -0.1254 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -0.8382 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 1.5505 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -0.0025 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 0.4103 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 0.3951 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3571 -0.1586 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 2.3430 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -0.2715 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 -1.7163 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4283 2.5225 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3218 -0.0548 -0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 0.4950 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 33100 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 4 1 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 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 22 0.15 5 -0.15 6 -0.15 7 0.18 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 3 5 6 9 10 13 rings 6 4 7 8 11 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000814C00000002 > <PUBCHEM_MMFF94_ENERGY> 41.0732 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18334007298623959836 107287 299 18040718056477257030 11471102 22 18187365415447132496 12202030 40 17096659703199429979 12236239 1 17917988386451298164 12363563 72 15503522489637652057 12491281 212 17417816183458028082 12932764 1 18060693979166861160 13296908 3 17240482502701987457 13538477 17 17632565085266083887 13581323 91 15213018262661420736 13764800 53 15769506373867904083 14144814 61 17917706911522138260 15219456 202 17748821912605503036 15279307 12 18060412525765441503 15309172 13 18334575771683829634 15653759 3 16805321089211672096 15775835 57 17632864113542102721 16752209 62 16630227157382135071 16945 1 18409163286169082086 17844478 74 17676488341159702373 1813 80 17842008689131437902 18175812 5 17385439938149026326 18186145 218 18413108385671775596 19049666 15 17460303352848862629 19422 9 17846777416430210886 200 152 18340192068831375535 20201158 50 17895467038303349218 20279233 1 17458057158041403579 204376 136 18262513831603195800 20645477 70 18262222327334861607 20715346 28 17530681021847332893 21618674 53 17632025242099526035 21639500 275 18337940303145592748 22112679 90 17560791117677617512 22926399 65 15626230099756744193 23236772 104 17917988403815855131 23402539 116 15051730850586043056 23493267 7 17132126744518990831 23557571 272 16588307142290546935 23559900 14 16081356403073112762 23728640 28 15165433177660534171 2748010 2 17833816189163742310 276578 36 16629979728136633423 458136 41 18262253174148605870 474 4 17914037961923037352 53748568 43 17989487424371725271 633830 44 18201169827020962628 77492 1 17917987286997673212 81228 2 13827557831614255357 8272917 22 18268993090343128127 88987 49 16056870308765156487 > <PUBCHEM_SHAPE_MULTIPOLES> 291.85 6.38 1.57 1.44 0.74 0.8 -0.07 -1.16 1.78 -1.5 0.16 1.97 -0.05 -0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 615.518 > <PUBCHEM_SHAPE_VOLUME> 158.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0395: 2,3'-Dichlorobiphenyl