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Showing structure for #
14917331 -OEChem-12272218253D 28 29 0 1 0 0 0 0 0999 V2000 0.1865 0.5701 -2.9507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 1.1182 0.4519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -2.4945 -1.8026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.6725 2.7241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 2.6085 1.3956 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 3.1251 -0.6939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -2.0114 0.0766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 0.8866 -0.1531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 0.6346 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -0.3885 0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1632 -1.5790 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 0.0022 -1.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3811 0.4142 0.9047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4715 -1.5116 -1.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4377 -1.1225 1.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2266 2.0883 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.5342 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -0.1337 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -2.5607 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.2282 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 0.8756 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -1.9043 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -1.5370 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 2.2696 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -0.6155 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 0.5134 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -1.0960 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 0.2064 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14917331 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.29 12 0.29 13 0.29 14 0.29 15 0.29 16 0.58 17 0.58 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 7 9 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00E39ED300000001 > <PUBCHEM_MMFF94_ENERGY> 110.1899 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18343866610415138234 10948715 1 18268998595969117929 11578080 2 16124106681944306953 12423570 1 12838829885585353675 13024252 1 18044096761246596718 144361 1 17702662301363491580 14817 1 15407821095670408670 15557651 10 17201346369948599328 15881359 60 17772178726714172508 16945 1 17970369051816213680 20511035 2 18194424366250216041 20600515 1 17680742261727541425 21524375 3 17758388574622266820 22344851 12 9938795292284725695 23419403 2 16957030831728367362 2748010 2 18266480800288063386 430814 3 17476058147737003188 68419 9 16910344447153420603 > <PUBCHEM_SHAPE_MULTIPOLES> 385.39 3.32 3.11 2.43 1.7 1.22 -0.36 -0.56 0.42 -0.72 -0.14 -0.82 -0.74 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 737.903 > <PUBCHEM_SHAPE_VOLUME> 234.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001386 (Toxaphene Parlar 26)
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3D Structure for EE001386 (Toxaphene Parlar 26)
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14917331 -OEChem-12272218253D 28 29 0 1 0 0 0 0 0999 V2000 0.1865 0.5701 -2.9507 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 1.1182 0.4519 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -2.4945 -1.8026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.6725 2.7241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 2.6085 1.3956 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 3.1251 -0.6939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -2.0114 0.0766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 0.8866 -0.1531 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 0.6346 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -0.3885 0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1632 -1.5790 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 0.0022 -1.5010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3811 0.4142 0.9047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4715 -1.5116 -1.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4377 -1.1225 1.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2266 2.0883 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -0.5342 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -0.1337 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 -2.5607 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7305 0.2282 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 0.8756 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -1.9043 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -1.5370 0.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0187 2.2696 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0115 -0.6155 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 0.5134 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -1.0960 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 0.2064 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 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 16 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14917331 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.29 12 0.29 13 0.29 14 0.29 15 0.29 16 0.58 17 0.58 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 7 9 10 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 00E39ED300000001 > <PUBCHEM_MMFF94_ENERGY> 110.1899 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18343866610415138234 10948715 1 18268998595969117929 11578080 2 16124106681944306953 12423570 1 12838829885585353675 13024252 1 18044096761246596718 144361 1 17702662301363491580 14817 1 15407821095670408670 15557651 10 17201346369948599328 15881359 60 17772178726714172508 16945 1 17970369051816213680 20511035 2 18194424366250216041 20600515 1 17680742261727541425 21524375 3 17758388574622266820 22344851 12 9938795292284725695 23419403 2 16957030831728367362 2748010 2 18266480800288063386 430814 3 17476058147737003188 68419 9 16910344447153420603 > <PUBCHEM_SHAPE_MULTIPOLES> 385.39 3.32 3.11 2.43 1.7 1.22 -0.36 -0.56 0.42 -0.72 -0.14 -0.82 -0.74 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 737.903 > <PUBCHEM_SHAPE_VOLUME> 234.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$