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 T3D2146: 1,2,3,4,7,8-Hexachlorodibenzofuran
51130 -OEChem-03232317563D 21 23 0 0 0 0 0 0 0999 V2000 -0.8797 3.0053 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6775 -3.0049 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9987 2.3133 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8997 -0.7047 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5632 1.9802 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -1.1739 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -1.8081 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 0.3660 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 0.3063 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -0.9544 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -1.0461 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 1.3912 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9857 1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -1.3323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -1.5348 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 1.0419 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 -0.2967 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 0.7857 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.5814 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 2.3137 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -2.6011 -0.0003 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 16 1 0 0 0 0 4 17 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 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51130 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.14 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 0.18 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 17 rings 6 9 11 13 15 18 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> 0000C7BA00000001 > <PUBCHEM_MMFF94_ENERGY> 41.9916 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18268970048307926506 10411042 1 17834396005201072803 10498660 4 18409730642711885708 10608611 8 18411697677724951320 10616163 171 18411982464000530766 10967382 1 18410574006784588647 11132069 177 18410288137908712760 11578080 2 17058912549952849371 12390115 104 18200331934957926353 12403259 226 18411975841461497736 13140716 1 18410295808767711386 138480 1 16681191406677919587 13862211 1 18411697716786059791 14787075 74 17754175602309492450 14790565 3 18052545374515108745 15042514 8 18409452488024372187 15196674 1 18410856551124045796 15442244 35 18265330595541341106 15536298 74 18413108377261072004 16945 1 18266459806451113991 17492 89 18409730703237436866 17804303 29 18411983525094199500 18186145 218 18040429984573210982 19591789 44 18410575050752071307 200 152 17988920054838966399 20510252 161 18342740680918512393 21029758 11 18341607149134463169 21065198 57 18411136927010868546 21267235 1 18410019827022861267 21501502 16 18410291419564368114 221490 88 18337960090371174730 2334 1 18338797939136371879 23402539 116 18343293752547236767 23557571 272 18272660038456269444 23558518 356 18187933940310555450 23559900 14 18270960138383916714 238 59 15948760553065823581 2748010 2 18340767147297647847 335352 9 18266740190727600020 34934 24 18337666516250025587 350125 39 18337956692999354436 3545911 37 18410576223325446964 4214541 1 18410855434474480512 474 4 17531253923857443580 5104073 3 18410012126341477912 559249 180 18263639572375131258 69090 78 18412542102723707071 7097593 13 17754158800651015378 77779 3 18410576201787157518 8809292 202 18334860545021727267 9709674 26 18342181029241810318 9981440 41 17396143899259260312 > <PUBCHEM_SHAPE_MULTIPOLES> 396.36 9.35 3.02 0.62 4.47 0.49 0 -0.03 0 -1.56 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 833.722 > <PUBCHEM_SHAPE_VOLUME> 230.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2146: 1,2,3,4,7,8-Hexachlorodibenzofuran