Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D2061: 1,7,8-Trichlorodibenzo-p-dioxin
115206 -OEChem-10171907083D 22 24 0 0 0 0 0 0 0999 V2000 3.1040 -2.6809 0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -1.8264 -0.0029 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 1.3968 0.0026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 -1.1993 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 1.6437 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -0.5730 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 0.8157 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6511 -0.3715 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 1.0175 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -1.3764 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 1.4099 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -0.9656 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 1.8208 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -0.7834 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 0.6074 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -0.1630 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9327 1.2277 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -2.4588 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.4942 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 2.9037 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 -0.6058 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 1.8494 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 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 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 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 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 15 2 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> 115206 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 0.18 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> 0001C20600000001 > <PUBCHEM_MMFF94_ENERGY> 47.451 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18343293761000209471 10411042 1 16681473985889064871 10608611 8 18410290324052613844 10616163 171 18340488970877517303 10967382 1 18410855434722406854 10980938 120 18410575110897216810 11132069 177 18410570682364045521 11471102 20 18411134710607361764 11806522 49 18336826515067513335 12032990 46 18411141341751906654 13140716 1 18340204077069324778 13296908 3 18410012134820589803 13675066 3 18041006115839240513 14144814 61 18411136939542277674 14576447 43 18056466490550714775 14866123 147 16685983095299775114 15196674 1 18410855473018344933 15219456 202 18410856568240273685 15442244 35 18267868268246061024 15536298 74 18341895182093347874 16945 1 18266459999814267620 17492 89 18411418397413965951 18186145 218 17821725009652734111 200 152 18059850697346512677 20281475 54 18410573963681895915 20510252 161 18343868835625111249 20645477 70 18341330002735791943 21267235 1 18338806700901655046 21421861 104 17823971239342100194 21501502 16 18411419505303518345 221490 88 18409174298544694618 23402539 116 18413100675815180205 23402655 69 18413387639749669036 23463225 33 18410856538423435508 23559900 14 18341046316278120010 2748010 2 18410011026666143684 2871803 45 18334852861435809423 335352 9 18194682570766881023 33824 294 18409727408991667994 34934 24 18412819192522646420 3545911 37 18410857646393362869 4214541 1 18410856555814483073 474 4 17242175871385344532 5104073 3 18410855460196767011 633830 44 17095529482718978545 69090 78 18412821374418819397 7364860 26 18341331107196319498 77779 3 18410576193023117129 9709674 26 18409172129317295194 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 8.83 2.37 0.61 3.38 0.76 0 0.48 0 -0.51 0 0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 741.35 > <PUBCHEM_SHAPE_VOLUME> 191.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2061: 1,7,8-Trichlorodibenzo-p-dioxin