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Showing structure for T3D0138: Chlordecone
299 -OEChem-10201916123D 21 25 0 1 0 0 0 0 0999 V2000 -0.1284 1.6489 -2.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -1.6498 -2.6207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.6500 2.6212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -1.6493 2.6213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 2.7745 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -2.7759 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 2.7906 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -2.7900 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.0009 -1.4553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 -0.0001 1.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.0015 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.8040 -1.0633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1317 -0.8042 -1.0631 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1306 0.8044 1.0633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1310 -0.8039 1.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9590 1.1317 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -1.1322 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 1.1838 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 -1.1831 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9767 -0.0005 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2754 0.0007 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 299 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.29 10 -0.29 11 -0.57 12 0.29 13 0.29 14 0.29 15 0.29 16 0.29 17 0.29 18 0.34 19 0.34 2 -0.29 20 0.58 21 0.46 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 11 acceptor 10 12 13 14 15 16 17 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0000012B00000001 > <PUBCHEM_MMFF94_ENERGY> 64.2491 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18045779245675002241 10948715 1 17912625935246627464 12423570 1 13483909522390903270 13024252 1 15140957310264944408 13140716 1 18266457796511733033 144361 1 18266482986531847148 14817 1 13384809302170239784 16945 1 18410575084763299207 20691752 17 17533195686634028161 22344851 12 13823732522986281144 22344851 341 18269274741017761578 2334 1 17978227493358640659 23419403 2 17839707440704567545 23559900 14 18271818955907648620 2748010 2 18050566248824855445 5845 1 11533311074948418405 > <PUBCHEM_SHAPE_MULTIPOLES> 445 3.26 3.11 2.44 0.26 0 0 0 0 -0.53 0 0.34 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 922.097 > <PUBCHEM_SHAPE_VOLUME> 268 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0138: Chlordecone