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Showing structure for #
50891 -OEChem-09292105423D 22 23 0 0 0 0 0 0 0999 V2000 -0.9686 -0.0164 2.3863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -2.7445 -0.0294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 2.7445 0.0038 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -0.0146 2.0391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -0.0002 0.1019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 0.0056 -0.9064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 0.0014 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 0.0028 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 1.2090 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -1.2069 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -0.0051 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.0116 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -1.2077 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.2082 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -0.0042 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 0.0123 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -0.0001 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 0.0044 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 2.1506 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -2.1480 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 0.0177 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 0.0190 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 18 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 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50891 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 0.18 18 0.18 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 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 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> 0000C6CB00000001 > <PUBCHEM_MMFF94_ENERGY> 52.1127 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18041001730609046532 11132069 177 16298103194707400709 11471102 20 18409728469927399628 12236239 1 17704070694111907727 12403259 415 17676774252806033097 12403814 3 17988649567116826945 12553582 1 18197221335069547086 12670546 56 17775281647022016161 13009979 54 17417255295479753786 13140716 1 18266455598232223882 13544592 145 17676489393621985523 13581323 91 15285634425812521272 13583140 156 18270964656388559057 14386348 63 17675926482101515863 15219456 202 17967532406179315973 15375358 24 17676204697314080384 16945 1 18410854361355005934 1813 80 17914628163702141870 18186145 218 18341897437077999948 19049666 15 17604703357370206588 200 152 18343857810364732965 20279233 1 17748828505338234215 20600515 1 16153989153018704269 20645477 70 18335975372671718422 21065201 7 16298382439963023579 21267235 1 16343705469122705479 22112679 90 17203328909588265192 2255824 54 18343302561599254214 23048698 100 18202282524029343837 23175994 123 18114184111872691436 23402539 116 15936407862097356763 23526113 38 17968650506805318418 23557571 272 17095532819982095921 23559900 14 16732984202462490970 23598291 2 17846791680043032945 4409770 3 15680032188738081366 474 4 18200307874524682448 573450 72 16917345909671242111 602551 16 16153431687722604608 6049 1 17821733801387355924 633830 44 18058465355519100668 69090 78 18040428919532299155 7615 1 17775560931607590745 77492 1 17703790322952335069 8272917 22 18341895160354969190 9981440 41 16479062141141002768 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 9.82 1.83 1.65 2.03 0 -0.71 0 0.4 -3.69 0.05 2.46 -0.01 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.437 > <PUBCHEM_SHAPE_VOLUME> 214.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
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InChI
Structure for EE000949 (PCB-157)
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3D Structure for EE000949 (PCB-157)
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50891 -OEChem-09292105423D 22 23 0 0 0 0 0 0 0999 V2000 -0.9686 -0.0164 2.3863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -2.7445 -0.0294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 2.7445 0.0038 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -0.0146 2.0391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 -0.0002 0.1019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 0.0056 -0.9064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 0.0014 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 0.0028 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 1.2090 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -1.2069 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -0.0051 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.0116 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -1.2077 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 1.2082 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -0.0042 0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 0.0123 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -0.0001 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 0.0044 -0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 2.1506 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -2.1480 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 0.0177 -2.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 0.0190 -2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 6 18 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 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 50891 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 0.18 15 0.18 16 -0.15 17 0.18 18 0.18 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 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 10 13 14 17 rings 6 8 11 12 15 16 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> 0000C6CB00000001 > <PUBCHEM_MMFF94_ENERGY> 52.1127 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18041001730609046532 11132069 177 16298103194707400709 11471102 20 18409728469927399628 12236239 1 17704070694111907727 12403259 415 17676774252806033097 12403814 3 17988649567116826945 12553582 1 18197221335069547086 12670546 56 17775281647022016161 13009979 54 17417255295479753786 13140716 1 18266455598232223882 13544592 145 17676489393621985523 13581323 91 15285634425812521272 13583140 156 18270964656388559057 14386348 63 17675926482101515863 15219456 202 17967532406179315973 15375358 24 17676204697314080384 16945 1 18410854361355005934 1813 80 17914628163702141870 18186145 218 18341897437077999948 19049666 15 17604703357370206588 200 152 18343857810364732965 20279233 1 17748828505338234215 20600515 1 16153989153018704269 20645477 70 18335975372671718422 21065201 7 16298382439963023579 21267235 1 16343705469122705479 22112679 90 17203328909588265192 2255824 54 18343302561599254214 23048698 100 18202282524029343837 23175994 123 18114184111872691436 23402539 116 15936407862097356763 23526113 38 17968650506805318418 23557571 272 17095532819982095921 23559900 14 16732984202462490970 23598291 2 17846791680043032945 4409770 3 15680032188738081366 474 4 18200307874524682448 573450 72 16917345909671242111 602551 16 16153431687722604608 6049 1 17821733801387355924 633830 44 18058465355519100668 69090 78 18040428919532299155 7615 1 17775560931607590745 77492 1 17703790322952335069 8272917 22 18341895160354969190 9981440 41 16479062141141002768 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 9.82 1.83 1.65 2.03 0 -0.71 0 0.4 -3.69 0.05 2.46 -0.01 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.437 > <PUBCHEM_SHAPE_VOLUME> 214.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$