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Showing structure for #
40469 -OEChem-10171906483D 22 23 0 0 0 0 0 0 0999 V2000 0.4418 2.5881 -0.0235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 -0.1242 2.8351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 2.4056 -0.3483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -2.9513 -0.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -0.1047 -2.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -0.1281 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -0.1209 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 1.0489 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -1.3650 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 -0.1185 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -0.1165 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 0.9888 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4250 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -0.1098 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -0.1118 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -0.2482 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -0.1075 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -2.2869 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.1181 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -0.1098 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -0.2992 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 -0.1022 0.3996 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 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40469 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 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 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> 00009E1500000002 > <PUBCHEM_MMFF94_ENERGY> 46.5508 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 17559372713497357139 11543360 7 18339063991450058063 11582403 64 17248316647620189477 11640471 11 17487086489581338433 11725454 13 17461971518041504477 12236239 1 17704078386414171947 12363563 72 18046634404341051250 12553582 1 18196102040679954846 13009979 54 17489032556664661646 13134695 92 18410290285650979716 13140716 1 16321470355355479874 13538477 17 16917075421073038683 13581323 91 15140959612103755593 14817 1 15410060543205870649 15219456 202 17967818279223571709 15375358 24 17822283630258067740 15375462 189 17561366205588581507 15842332 3 17703518717826470291 16945 1 18340487858491088760 1813 80 17842016402860994614 18186145 218 17458346290955294109 18219364 16 18120104032979931616 18915476 22 18334299785833572462 19049666 15 17749107751269019001 200 152 18272647922353650631 204376 136 18194126450376241708 20510252 161 16588031233902791965 20645477 70 18335698334359151822 21639500 275 18339923834785417348 22112679 90 17346610646338351337 2255824 54 18342747295316114070 22943178 12 17822298993440442443 23175994 123 18114475448014873910 232386 152 16558742421481374135 23493267 7 13696167141018823537 23526113 38 17967818262133419249 23557571 272 17022912271426793293 23559900 14 16878221979278631314 23598288 3 17345776117682808515 23598291 2 17917716785678208917 23728640 28 15670135424442360267 25 1 18336266859296109244 2748010 2 17895209825755266306 474 4 18127695039862544424 57096353 35 17703508903894842429 6049 1 17604164656807400367 633830 44 17985574327293301324 7615 1 17775005652418157569 77492 1 17703796911537746571 81228 2 17830737548000223520 88987 49 15719679843691052122 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 6.98 2.31 1.86 1.8 0.11 -0.84 -0.73 2.84 -3.93 0.39 2.46 -0.15 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.264 > <PUBCHEM_SHAPE_VOLUME> 202.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001043 (PCB-92)
×
3D Structure for EE001043 (PCB-92)
×
40469 -OEChem-10171906483D 22 23 0 0 0 0 0 0 0999 V2000 0.4418 2.5881 -0.0235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 -0.1242 2.8351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 2.4056 -0.3483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3212 -2.9513 -0.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -0.1047 -2.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5014 -0.1281 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -0.1209 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 1.0489 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 -1.3650 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5537 -0.1185 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -0.1165 -1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6337 0.9888 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -1.4250 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 -0.1098 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 -0.1118 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 -0.2482 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -0.1075 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5672 -2.2869 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -0.1181 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -0.1098 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3563 -0.2992 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8083 -0.1022 0.3996 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 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40469 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 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 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> 00009E1500000002 > <PUBCHEM_MMFF94_ENERGY> 46.5508 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 17559372713497357139 11543360 7 18339063991450058063 11582403 64 17248316647620189477 11640471 11 17487086489581338433 11725454 13 17461971518041504477 12236239 1 17704078386414171947 12363563 72 18046634404341051250 12553582 1 18196102040679954846 13009979 54 17489032556664661646 13134695 92 18410290285650979716 13140716 1 16321470355355479874 13538477 17 16917075421073038683 13581323 91 15140959612103755593 14817 1 15410060543205870649 15219456 202 17967818279223571709 15375358 24 17822283630258067740 15375462 189 17561366205588581507 15842332 3 17703518717826470291 16945 1 18340487858491088760 1813 80 17842016402860994614 18186145 218 17458346290955294109 18219364 16 18120104032979931616 18915476 22 18334299785833572462 19049666 15 17749107751269019001 200 152 18272647922353650631 204376 136 18194126450376241708 20510252 161 16588031233902791965 20645477 70 18335698334359151822 21639500 275 18339923834785417348 22112679 90 17346610646338351337 2255824 54 18342747295316114070 22943178 12 17822298993440442443 23175994 123 18114475448014873910 232386 152 16558742421481374135 23493267 7 13696167141018823537 23526113 38 17967818262133419249 23557571 272 17022912271426793293 23559900 14 16878221979278631314 23598288 3 17345776117682808515 23598291 2 17917716785678208917 23728640 28 15670135424442360267 25 1 18336266859296109244 2748010 2 17895209825755266306 474 4 18127695039862544424 57096353 35 17703508903894842429 6049 1 17604164656807400367 633830 44 17985574327293301324 7615 1 17775005652418157569 77492 1 17703796911537746571 81228 2 17830737548000223520 88987 49 15719679843691052122 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 6.98 2.31 1.86 1.8 0.11 -0.84 -0.73 2.84 -3.93 0.39 2.46 -0.15 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.264 > <PUBCHEM_SHAPE_VOLUME> 202.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$