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Showing structure for #
63094 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -0.3616 2.7186 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -2.7179 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -2.6662 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 2.6648 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -0.0012 -0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 0.0001 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 0.0008 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 1.2079 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -1.2080 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 0.0007 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 0.0008 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -1.2085 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 1.2075 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -0.0007 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 0.0004 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.0006 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 0.0004 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 0.0005 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.0007 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -0.0010 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -0.0001 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 0.0003 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 17 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 13 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63094 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.18 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 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 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> 0000F67600000001 > <PUBCHEM_MMFF94_ENERGY> 49.3657 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269816698062467426 10411042 1 18122344850805171691 10493431 412 18197789812767067801 11132069 177 18410295770202968541 11315181 36 18114178666602875716 12236239 1 17676487246127430632 12500047 106 18340763749999609212 12553582 1 18192715759588291787 13140716 1 18267028443774471065 13214271 11 18273210893687132028 13538477 17 18259980448953353320 13581323 91 18410570721345850646 14614273 12 18188767241538998709 15042514 8 18265339580692591291 15219456 202 17775287149223132470 16752209 62 18336256925131783523 16945 1 18410855465108846849 18186145 218 17917438579234913720 19049666 15 17845664629216758822 19422 9 17967532384994753378 200 152 16660356008786065478 20279233 1 17775287153365132062 20510252 161 18343023319498836529 20600515 1 18341620282733543804 20645477 56 18340209592129521137 20871999 31 18411139159987687260 22112679 90 18041006145476951908 2297311 6 18341906211917478438 2334 1 17978228593571810435 23402539 116 18412538825610659670 23419403 2 17416953101564613281 23526113 38 17488746645260586046 23557571 272 18272373070385425820 23559900 14 18200033928989281262 23598291 2 17822019747715009940 23598294 1 18336535066944516322 2748010 2 18122334951173845773 43471831 8 18335134267709400547 465052 167 17901119812930848555 474 4 17024881600554555212 5104073 3 18412541012128724648 573450 72 18261664909742084946 59755656 215 18411138000510710439 7364860 26 17838052598437940991 77492 1 17676205775398208000 81228 2 18339648948626077683 9709674 26 18271813376122983246 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 7.87 2.77 0.96 6.93 0 0 0 0 -4.11 0 0.78 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.54 > <PUBCHEM_SHAPE_VOLUME> 201.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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InChI
Structure for EE001066 (PCB-117)
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3D Structure for EE001066 (PCB-117)
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63094 -OEChem-10171906503D 22 23 0 0 0 0 0 0 0999 V2000 -0.3616 2.7186 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 -2.7179 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 -2.6662 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 2.6648 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4379 -0.0012 -0.0015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 0.0001 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 0.0008 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 1.2079 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -1.2080 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 0.0007 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 0.0008 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 -1.2085 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6226 1.2075 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3198 -0.0007 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0188 0.0004 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.0006 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 0.0004 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 0.0005 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 0.0007 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -0.0010 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 -0.0001 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 0.0003 2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 17 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 13 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 63094 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.18 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 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 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> 0000F67600000001 > <PUBCHEM_MMFF94_ENERGY> 49.3657 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269816698062467426 10411042 1 18122344850805171691 10493431 412 18197789812767067801 11132069 177 18410295770202968541 11315181 36 18114178666602875716 12236239 1 17676487246127430632 12500047 106 18340763749999609212 12553582 1 18192715759588291787 13140716 1 18267028443774471065 13214271 11 18273210893687132028 13538477 17 18259980448953353320 13581323 91 18410570721345850646 14614273 12 18188767241538998709 15042514 8 18265339580692591291 15219456 202 17775287149223132470 16752209 62 18336256925131783523 16945 1 18410855465108846849 18186145 218 17917438579234913720 19049666 15 17845664629216758822 19422 9 17967532384994753378 200 152 16660356008786065478 20279233 1 17775287153365132062 20510252 161 18343023319498836529 20600515 1 18341620282733543804 20645477 56 18340209592129521137 20871999 31 18411139159987687260 22112679 90 18041006145476951908 2297311 6 18341906211917478438 2334 1 17978228593571810435 23402539 116 18412538825610659670 23419403 2 17416953101564613281 23526113 38 17488746645260586046 23557571 272 18272373070385425820 23559900 14 18200033928989281262 23598291 2 17822019747715009940 23598294 1 18336535066944516322 2748010 2 18122334951173845773 43471831 8 18335134267709400547 465052 167 17901119812930848555 474 4 17024881600554555212 5104073 3 18412541012128724648 573450 72 18261664909742084946 59755656 215 18411138000510710439 7364860 26 17838052598437940991 77492 1 17676205775398208000 81228 2 18339648948626077683 9709674 26 18271813376122983246 > <PUBCHEM_SHAPE_MULTIPOLES> 359.2 7.87 2.77 0.96 6.93 0 0 0 0 -4.11 0 0.78 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 734.54 > <PUBCHEM_SHAPE_VOLUME> 201.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$