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 T3D0491: 2,2',4,5,6'-Pentachlorobiphenyl
63096 -OEChem-10171906483D 22 23 0 0 0 0 0 0 0999 V2000 -0.0832 -0.0148 -2.7689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 2.7412 0.0784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -2.7397 0.1072 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.0131 2.4599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 -0.0023 -0.4560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.0005 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.0007 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 -0.0068 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.0066 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 1.2089 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -1.2071 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.0056 0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -0.0079 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 1.2091 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2882 -1.2068 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 -0.0017 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 0.0014 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 0.0120 2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 -0.0135 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 2.1412 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 -2.1386 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 0.0016 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 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 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 18 1 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 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63096 > <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 -0.15 14 -0.15 15 -0.15 16 0.18 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 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 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> 0000F67800000001 > <PUBCHEM_MMFF94_ENERGY> 47.6263 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17917996074727685566 11132069 177 18131624604220186153 11582403 64 17051279516747095161 11725454 13 17412986999561338585 12119455 92 16988843864969688814 12236239 1 17676211277288244009 12500047 106 18342176661238815134 13083527 12 17194863997642603887 13538477 17 18114181977168287699 13581323 91 18408322181069276395 13583140 156 18057296450146440722 15207287 21 17846788403225768023 15219456 202 17418092126374378417 15375462 189 17603588551311291592 15375462 478 17240487974875548429 15653759 3 18131632287869056402 16752209 62 18334851710721956811 16945 1 18410566288649178083 18175812 5 17704074018458916165 18219364 16 16487257685770342438 19049666 15 17701550506139629586 200 152 16370724850546640425 20344682 1 17704078378098849693 20510252 161 18341901736103094345 20600515 1 18269573739551210845 20645476 183 17458633362512262243 20645477 70 15357963560678730586 21486144 27 16702009911772354408 21639500 275 15410603787980901234 22112679 90 17895486906785014277 23175994 123 16916800552109548112 232386 152 18262527016852133783 23402539 116 18343301466150173405 23419403 2 17039456799025886719 23493267 7 18202006486755374304 23526113 38 17416980417345787726 23557571 272 18201447960618585861 23559900 14 18270970042330471374 23598291 2 17386582395207900199 2748010 2 15625081218170931916 350125 39 17545615452660695321 474 4 14045156607453225146 77492 1 17676211281572655297 81228 2 18198927845687281889 8272917 22 14907639843587240789 90316 7 18334849490071494953 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 6.77 1.9 1.87 2.86 0 -0.58 0.01 1.76 -1.93 0.19 1.71 0 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 735.271 > <PUBCHEM_SHAPE_VOLUME> 200.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D0491: 2,2',4,5,6'-Pentachlorobiphenyl