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Showing structure for #
5564 -OEChem-10201906413D 24 25 0 0 0 0 0 0 0999 V2000 -1.9929 2.6476 1.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -1.2993 1.2086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -1.7896 0.3951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.1637 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.5101 -2.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.5912 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.4855 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.2636 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 0.3342 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.0681 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -0.7824 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -0.3210 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -0.2503 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 0.3617 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -1.4885 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.5780 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -0.9166 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.5915 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -1.2373 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -0.5762 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.4429 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 0.8067 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -2.4828 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.2175 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 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 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5564 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 10 11 3 2 7 12 9 6 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 3 -0.18 4 -0.17 5 -0.53 6 0.08 7 0.08 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 donor 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> 3 > <PUBCHEM_CONFORMER_ID> 000015BC00000001 > <PUBCHEM_MMFF94_ENERGY> 49.9398 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 14458612900684903177 11046707 91 18260822674860138882 11132069 177 17346602989065744639 11578080 2 17969762202892284732 12236239 1 18113620083744990613 12251169 10 17203602730954164746 12633257 1 17060331976356606507 12892183 10 18201144465508085706 13581323 91 18343301465728160374 13583140 156 17702359798748983642 14178342 30 18270404867019377529 14420673 8 17767127506141698702 14576447 43 17095234805376868842 15219456 202 16558752286757508828 15653759 3 17632294566513529424 15885798 251 18271811276257975875 16752209 62 18408595955834218143 16945 1 18273221876356214725 17804303 29 18131638880453945053 1813 80 17749957635778109958 18186145 218 13334726947484469949 18219364 16 15769479972329369672 18222031 100 17987524878522493983 19049666 15 16986889933959722309 19422 9 18114188522703571972 19784866 240 17822007601352765675 200 152 17095239215775115713 20279233 1 17274820238000054837 20361792 2 17967524696760486229 204376 136 14836107893448397574 20645477 70 16515684476421985182 20871999 31 12901539118511119559 21650355 55 18201993361398699025 21713013 43 15864067710861924603 22112679 90 18188502284664045724 22646028 28 18113897169286503267 232386 152 18410571803450489670 23366157 5 17762898067419657293 23503958 8 18338513036860434962 23557571 272 17775016647867283640 23559900 14 17702401562742152740 23598291 2 17895208653324081940 2838139 119 13397251672926336539 3060560 45 15285351860220241634 312423 11 18261968404636515148 33382 64 17023760055886839251 465052 167 18115035233332395755 474 4 17680440136722782268 6049 1 16988298481448657060 77492 1 18041574571460940828 90316 7 18343308059120671265 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 8.82 1.84 1.54 1.16 0.83 -0.48 -4.92 3.31 -2.22 0.44 1.55 -0.01 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.971 > <PUBCHEM_SHAPE_VOLUME> 198.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001420 (Triclosan (TCS))
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3D Structure for EE001420 (Triclosan (TCS))
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5564 -OEChem-10201906413D 24 25 0 0 0 0 0 0 0999 V2000 -1.9929 2.6476 1.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -1.2993 1.2086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -1.7896 0.3951 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 1.1637 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 0.5101 -2.4666 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 0.5912 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 0.4855 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 0.2636 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 0.3342 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 1.0681 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -0.7824 -0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3449 -0.3210 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -0.2503 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 0.3617 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -1.4885 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.5780 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5223 -0.9166 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 0.5915 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5637 -1.2373 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -0.5762 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -0.4429 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 0.8067 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 -2.4828 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 0.2175 -2.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 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 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5564 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 10 11 3 2 7 12 9 6 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.45 3 -0.18 4 -0.17 5 -0.53 6 0.08 7 0.08 8 0.08 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 4 acceptor 1 5 donor 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> 3 > <PUBCHEM_CONFORMER_ID> 000015BC00000001 > <PUBCHEM_MMFF94_ENERGY> 49.9398 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 14458612900684903177 11046707 91 18260822674860138882 11132069 177 17346602989065744639 11578080 2 17969762202892284732 12236239 1 18113620083744990613 12251169 10 17203602730954164746 12633257 1 17060331976356606507 12892183 10 18201144465508085706 13581323 91 18343301465728160374 13583140 156 17702359798748983642 14178342 30 18270404867019377529 14420673 8 17767127506141698702 14576447 43 17095234805376868842 15219456 202 16558752286757508828 15653759 3 17632294566513529424 15885798 251 18271811276257975875 16752209 62 18408595955834218143 16945 1 18273221876356214725 17804303 29 18131638880453945053 1813 80 17749957635778109958 18186145 218 13334726947484469949 18219364 16 15769479972329369672 18222031 100 17987524878522493983 19049666 15 16986889933959722309 19422 9 18114188522703571972 19784866 240 17822007601352765675 200 152 17095239215775115713 20279233 1 17274820238000054837 20361792 2 17967524696760486229 204376 136 14836107893448397574 20645477 70 16515684476421985182 20871999 31 12901539118511119559 21650355 55 18201993361398699025 21713013 43 15864067710861924603 22112679 90 18188502284664045724 22646028 28 18113897169286503267 232386 152 18410571803450489670 23366157 5 17762898067419657293 23503958 8 18338513036860434962 23557571 272 17775016647867283640 23559900 14 17702401562742152740 23598291 2 17895208653324081940 2838139 119 13397251672926336539 3060560 45 15285351860220241634 312423 11 18261968404636515148 33382 64 17023760055886839251 465052 167 18115035233332395755 474 4 17680440136722782268 6049 1 16988298481448657060 77492 1 18041574571460940828 90316 7 18343308059120671265 > <PUBCHEM_SHAPE_MULTIPOLES> 343.72 8.82 1.84 1.54 1.16 0.83 -0.48 -4.92 3.31 -2.22 0.44 1.55 -0.01 -0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 716.971 > <PUBCHEM_SHAPE_VOLUME> 198.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$