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 T3D2192: 1,3,4,6,7,8-Hexachlorodibenzofuran
51465 -OEChem-10171907123D 21 23 0 0 0 0 0 0 0999 V2000 1.2431 3.3211 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -2.9933 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 -2.6643 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 2.2042 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -0.9155 0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2671 -0.2518 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -1.5210 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 0.5798 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 0.6632 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 -0.7780 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 1.5032 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 1.7044 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -1.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6396 -1.0050 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 1.0196 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 1.3778 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 -0.3523 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 0.0461 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 2.5720 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 2.1795 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51465 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.14 12 -0.15 13 0.18 14 0.18 15 0.18 16 0.18 17 -0.15 18 0.18 19 0.18 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 7 acceptor 5 7 8 9 10 11 rings 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0000C90900000001 > <PUBCHEM_MMFF94_ENERGY> 39.848 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410853304255409561 10616163 171 18340207487247659439 10967382 1 18410856568314256614 11471102 20 18338514248125348156 11578080 2 16986577905034100523 116883 192 17982174414064767366 12251169 10 18411420635048832683 12403259 226 18408599249837244573 12500047 106 18410851045075913301 12553582 1 18410564089847793342 13140716 1 18122907795909049546 138480 1 14735636251368651044 14178342 30 18267005310553139650 14223421 5 18265895950433497689 14790565 3 17979081474591980680 14866123 147 17189542971064745466 15196674 1 18338517443385804967 15442244 35 18339360764514668674 15536298 74 18342738567715442168 1601671 61 18411420579583672420 16945 1 18338517555054941670 17492 89 18265895941702002298 17802600 8 18409726291951907389 17804303 29 18410577292334609764 1813 80 17241048713221428030 19591789 44 18193276299848249395 200 152 18060135448776673487 20510252 161 18343867693390631329 20739085 24 17833861294483491313 21267235 1 18410582802740720642 21421861 104 17752197298014106706 21501502 16 18336828696636469668 221490 88 18192437578650549898 2334 1 18410855434611682550 23366157 5 17897721200876996676 23402539 116 18271518715285183932 23463225 33 18410292480437017068 23557571 272 18201445770090040204 23558518 356 18043814396942474825 23559900 14 18339917246273897984 2748010 2 18339923714789823966 335352 9 18410573959387000517 34934 24 18410851023949346890 350125 39 18410016576154591873 3545911 37 18412263930249494082 4214541 1 18410575076310625089 474 4 17314234547580847252 5104073 3 18410855413041888483 69090 78 18411980278241582351 7364860 26 18268429208186897440 74978 22 18410573998242087849 7832392 63 18411697686251484940 8809292 202 18261677089773762979 9709674 26 18411985779778482895 9981440 41 17327456333813817280 > <PUBCHEM_SHAPE_MULTIPOLES> 396.36 8.8 3.23 0.62 0.06 0.24 0 -0.92 0 -0.39 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.712 > <PUBCHEM_SHAPE_VOLUME> 230.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2192: 1,3,4,6,7,8-Hexachlorodibenzofuran