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Showing structure for #
40172 -OEChem-09292105373D 22 23 0 0 0 0 0 0 0999 V2000 0.3969 0.1301 2.8003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -2.5902 -0.0193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 0.0671 -2.5198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 -2.3942 -0.2750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 2.9614 -0.2826 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 0.0724 0.3563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 0.1129 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.1262 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.1140 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 0.0991 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -1.0475 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.3659 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 0.0861 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 0.1011 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 -0.9815 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 1.4318 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 0.0872 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 0.2582 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.0977 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 2.2851 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.1018 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 0.3138 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40172 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 -0.15 15 0.18 16 0.18 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 6 -0.18 9 0.18 > <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> 00009CEC00000001 > <PUBCHEM_MMFF94_ENERGY> 48.954 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11640471 11 17677051226942036125 11796584 16 18271244894636897294 12236239 1 17676202468152135781 12500047 106 18341886373036386998 12714826 92 18130235955177901807 12716301 132 18270660022768918691 12788726 201 17679323002400936027 13134695 92 15913323572622695528 13296908 3 17275390897446087926 13538477 17 18041266742912795099 13911987 19 16558744681019729096 13965767 371 17608929785462877813 15219456 202 17561361802951430924 15342168 16 15213886902712081262 15375358 24 17418088819835109674 16752209 62 18262784259918986759 16945 1 18336550511736712931 18186145 218 17917157104163341868 19049666 15 17775289313586060171 19422 9 17821444659915211642 200 152 16660633077237093807 20279233 1 17703791422717196646 20510252 161 18343017830836658777 20645477 70 16343423903967662228 20871999 31 18340781406578670925 21065201 7 18341613698511053934 21618674 53 17822585918910155729 21639500 275 15553864715482842288 21756936 100 17097243638769261220 22094290 60 18410854395240165987 22112679 90 17967809444555212285 23175994 123 17060624412258362936 23366157 5 17753612334945599363 23402539 116 18410565206285803750 23526113 38 17417806206132948530 23557571 272 18273494580635439848 23559900 14 18130229234181675494 23598291 2 17676206870551649862 298252 57 18261117318058931640 474 4 16805327690914048644 573450 72 18261383430269842850 6049 1 17846781836167836201 621550 5 17773333416018960835 7615 1 17676478449902793205 77492 1 17676201368624696717 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.23 2.21 1.81 3.7 0.08 -0.5 -0.73 2.05 -4.2 0.31 2.17 -0.13 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.694 > <PUBCHEM_SHAPE_VOLUME> 216.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001092 (PCB-146)
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3D Structure for EE001092 (PCB-146)
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40172 -OEChem-09292105373D 22 23 0 0 0 0 0 0 0999 V2000 0.3969 0.1301 2.8003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -2.5902 -0.0193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 0.0671 -2.5198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 -2.3942 -0.2750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 2.9614 -0.2826 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 0.0724 0.3563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6455 0.1129 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 0.1262 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.1140 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 0.0991 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -1.0475 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 1.3659 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7921 0.0861 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 0.1011 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9426 -0.9815 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 1.4318 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 0.0872 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 0.2582 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.0977 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 2.2851 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 0.1018 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 0.3138 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40172 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 0.18 14 -0.15 15 0.18 16 0.18 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 6 -0.18 9 0.18 > <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> 00009CEC00000001 > <PUBCHEM_MMFF94_ENERGY> 48.954 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 11640471 11 17677051226942036125 11796584 16 18271244894636897294 12236239 1 17676202468152135781 12500047 106 18341886373036386998 12714826 92 18130235955177901807 12716301 132 18270660022768918691 12788726 201 17679323002400936027 13134695 92 15913323572622695528 13296908 3 17275390897446087926 13538477 17 18041266742912795099 13911987 19 16558744681019729096 13965767 371 17608929785462877813 15219456 202 17561361802951430924 15342168 16 15213886902712081262 15375358 24 17418088819835109674 16752209 62 18262784259918986759 16945 1 18336550511736712931 18186145 218 17917157104163341868 19049666 15 17775289313586060171 19422 9 17821444659915211642 200 152 16660633077237093807 20279233 1 17703791422717196646 20510252 161 18343017830836658777 20645477 70 16343423903967662228 20871999 31 18340781406578670925 21065201 7 18341613698511053934 21618674 53 17822585918910155729 21639500 275 15553864715482842288 21756936 100 17097243638769261220 22094290 60 18410854395240165987 22112679 90 17967809444555212285 23175994 123 17060624412258362936 23366157 5 17753612334945599363 23402539 116 18410565206285803750 23526113 38 17417806206132948530 23557571 272 18273494580635439848 23559900 14 18130229234181675494 23598291 2 17676206870551649862 298252 57 18261117318058931640 474 4 16805327690914048644 573450 72 18261383430269842850 6049 1 17846781836167836201 621550 5 17773333416018960835 7615 1 17676478449902793205 77492 1 17676201368624696717 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 8.23 2.21 1.81 3.7 0.08 -0.5 -0.73 2.05 -4.2 0.31 2.17 -0.13 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.694 > <PUBCHEM_SHAPE_VOLUME> 216.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$