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Showing structure for #
12303021 -OEChem-10201908133D 24 26 0 1 0 0 0 0 0999 V2000 -0.5125 -2.7384 -0.9705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 2.6121 -0.4518 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 0.1526 -2.8455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -0.5301 -0.9765 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -1.9310 0.0167 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 1.1856 -0.7883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.0802 2.2278 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 1.2323 2.5516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -0.3823 -0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5374 1.1373 -0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4683 -1.0910 -0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9990 1.0892 -0.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4409 -0.0937 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 -0.6052 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4847 1.7132 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 0.7708 0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9318 -0.8688 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 0.4278 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 -0.5569 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 1.6406 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -0.8779 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 2.7550 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 1.6975 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.8518 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12303021 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.29 11 0.43 12 0.43 13 0.58 14 0.29 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00BBBAAD00000001 > <PUBCHEM_MMFF94_ENERGY> 81.9659 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.263 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18341323440347263461 10948715 1 18046062657819509813 11578080 2 12109202628279812855 12138202 97 17313932147227746134 12423570 1 14967857591189651599 12491281 212 17845663542389677112 12592029 89 17911517593382115205 13024252 1 15285625638298877597 13140716 1 17908972550323358216 14617773 55 17775559823453131416 14817 1 12841263156372904627 15852999 172 15937251076046989867 16945 1 18125410211380645996 18186145 218 17750495313505287989 21501502 16 18339358570045012212 21524375 3 18119519947218282997 22344851 262 17824249621409509983 2334 1 18341324505467569316 23419403 2 16452059273449309067 2748010 2 18339638924103797972 528886 8 18126541604851223751 598444 67 17899156935038884490 81228 2 17168438154390796979 9999458 23 17682127577485379173 > <PUBCHEM_SHAPE_MULTIPOLES> 385.39 4.23 2.59 2.22 3.58 0.54 -0.2 -0.63 0.45 -0.13 -0.21 -1.71 0.16 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.601 > <PUBCHEM_SHAPE_VOLUME> 225.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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SMILES
InChI
Structure for EE001347 (alpha-Chlordane)
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3D Structure for EE001347 (alpha-Chlordane)
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12303021 -OEChem-10201908133D 24 26 0 1 0 0 0 0 0999 V2000 -0.5125 -2.7384 -0.9705 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 2.6121 -0.4518 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 0.1526 -2.8455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -0.5301 -0.9765 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -1.9310 0.0167 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 1.1856 -0.7883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.0802 2.2278 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 1.2323 2.5516 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -0.3823 -0.5733 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5374 1.1373 -0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4683 -1.0910 -0.3804 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9990 1.0892 -0.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4409 -0.0937 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0261 -0.6052 0.4591 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4847 1.7132 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6967 0.7708 0.5948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9318 -0.8688 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 0.4278 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 -0.5569 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 1.6406 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -0.8779 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 2.7550 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 1.6975 1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.8518 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12303021 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.29 11 0.43 12 0.43 13 0.58 14 0.29 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00BBBAAD00000001 > <PUBCHEM_MMFF94_ENERGY> 81.9659 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.263 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18341323440347263461 10948715 1 18046062657819509813 11578080 2 12109202628279812855 12138202 97 17313932147227746134 12423570 1 14967857591189651599 12491281 212 17845663542389677112 12592029 89 17911517593382115205 13024252 1 15285625638298877597 13140716 1 17908972550323358216 14617773 55 17775559823453131416 14817 1 12841263156372904627 15852999 172 15937251076046989867 16945 1 18125410211380645996 18186145 218 17750495313505287989 21501502 16 18339358570045012212 21524375 3 18119519947218282997 22344851 262 17824249621409509983 2334 1 18341324505467569316 23419403 2 16452059273449309067 2748010 2 18339638924103797972 528886 8 18126541604851223751 598444 67 17899156935038884490 81228 2 17168438154390796979 9999458 23 17682127577485379173 > <PUBCHEM_SHAPE_MULTIPOLES> 385.39 4.23 2.59 2.22 3.58 0.54 -0.2 -0.63 0.45 -0.13 -0.21 -1.71 0.16 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.601 > <PUBCHEM_SHAPE_VOLUME> 225.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$