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 T3D0166: 1,2,3,4,6,7,8-Heptachlorodibenzofuran
38199 -OEChem-03232318363D 21 23 0 0 0 0 0 0 0999 V2000 -1.2546 3.0790 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -3.0480 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -2.8680 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 2.1577 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 -0.9190 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 2.4706 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -0.5771 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -1.6456 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 0.4764 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.5225 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -0.8730 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.8019 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 1.4272 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 1.5386 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 -1.3493 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -1.1925 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 0.9783 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -0.3863 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 1.1763 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 2.5870 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 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 20 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38199 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 11 0.14 12 0.14 13 0.18 14 -0.15 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.18 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 8 acceptor 5 8 9 10 11 12 rings 6 10 12 14 16 19 20 rings 6 9 11 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000953700000001 > <PUBCHEM_MMFF94_ENERGY> 44.7483 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17473826602841964131 10608611 8 18410853256952682056 10616163 171 18412265055642286678 10967382 1 18410855490219339111 1100329 8 17474952021743429832 11578080 2 17202179988867654747 12403259 226 18337950069838011188 13140716 1 18408604742746741619 14178342 30 18337936901926971186 14223421 5 18410857659388859158 14790565 3 18124601877789540545 15196674 1 18410573993778672773 15375462 6 18411419544169220692 15420108 30 15179542149400724064 15442244 35 18194401096001283530 15536298 74 18341332266673868196 16945 1 18338797810271587202 17492 89 18338516344064932323 17804303 29 18412266108030138692 19591789 44 17473546854473053454 200 152 18131910459699405143 20510252 161 18342459205994510281 20645477 70 18273500069988519510 21267235 1 18410301319195219875 21421861 104 18115301177232247186 21501502 16 18411980247638513747 221490 88 18337961176961055298 2334 1 18266740370868228231 23366157 5 18113901538001407690 23402539 116 18343294869301972287 23557571 272 18272378576295940836 23558518 356 18115030834647204458 23559900 14 18270114613715323186 238 59 16165494107626794653 2748010 2 18340486780612410135 335352 9 18194401091437135327 34934 24 18338793537148600711 350125 39 18410013200294537900 3545911 37 18411138004715317932 4214541 1 18410856542459952865 4409770 3 16744512328708488012 474 4 17604153752292001188 5104073 3 18409730655454064697 59755656 215 18409449176462038950 7097593 13 17898838055345376730 7364860 26 18413108342912155966 8809292 202 18334297612258679187 9709674 26 18412548682418679222 9981440 41 18264203802465794496 > <PUBCHEM_SHAPE_MULTIPOLES> 418.81 9.35 3.4 0.63 1.49 0.07 0 -0.43 0 -0.39 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 873.64 > <PUBCHEM_SHAPE_VOLUME> 246.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0166: 1,2,3,4,6,7,8-Heptachlorodibenzofuran