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 T3D0541: 2,2',3,5,6,6'-Hexachlorobiphenyl
63070 -OEChem-10171906513D 22 23 0 0 0 0 0 0 0999 V2000 0.1489 2.7183 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1493 -2.7182 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0291 -0.0025 2.7399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0336 0.0018 -2.7411 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3444 -2.6651 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 2.6658 0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -0.0001 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1387 -0.0001 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0157 1.2079 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -1.2080 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 -0.0011 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 0.0009 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -1.2078 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 1.2081 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1082 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 -0.0010 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2319 0.0010 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 0.0001 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1965 0.0004 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -0.0018 2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7924 0.0017 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0145 0.0001 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63070 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.18 14 0.18 15 -0.15 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 -0.18 5 -0.18 6 -0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000F65E00000001 > <PUBCHEM_MMFF94_ENERGY> 52.5035 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18340770450423085931 10967382 1 18410856585831638468 11582403 64 16669307197251292381 11640471 11 17774736362306331552 11725454 13 17027360938475435981 12236239 1 17703791418374710795 12423570 1 12469172671867390856 12491281 212 16701200683967415744 12553582 1 18196375823364885542 13009979 54 17560803190968206822 13140716 1 18266454498667848720 13538477 17 17274813688375375663 14787075 74 17484526994384605339 14817 1 16081930493565045106 15219456 202 18040151837911272541 15309172 13 18336269062413703080 16945 1 18410855464934780038 1813 80 17914628159380839726 18186145 218 18342741831542239292 18219364 16 18119815960891282296 19049666 15 17677040231530001897 19422 9 17917989477663343367 19765921 60 17557414689394282968 19930381 70 18336542815297697825 204376 136 18193276527766710000 20645476 183 17845651589980742365 20645477 70 18336254678716052031 21061003 4 18191312584686537422 21639500 275 18339916116760737516 21756936 100 17341852080763447560 22112679 90 17346590868071955657 2255824 54 18342460326981188710 23175994 123 18190183377886966070 2334 1 17978228593503238660 23419403 2 17895741903662865526 23493267 7 17167580510010536216 23526113 38 17967525749117079544 23557571 272 16877948247489502853 23559900 14 16588022377648657018 23598291 2 17988923366480317541 23728640 28 15382743958804519347 25 1 18337949116392155852 2748010 2 18122351443779677646 3286 77 18261396607034646335 350125 39 17472706200572108944 4340502 62 18269276931878597379 474 4 18057033825628815352 77492 1 17775849016707606023 81228 2 17400349058740880984 8272917 22 18341902853147609727 9981440 41 15761590160773717936 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 5.73 2.65 1.83 0.48 0 0 0 0 -3.43 0 1.73 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 776.451 > <PUBCHEM_SHAPE_VOLUME> 216 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0541: 2,2',3,5,6,6'-Hexachlorobiphenyl