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Showing structure for #
12303020 -OEChem-10201908133D 24 26 0 1 0 0 0 0 0999 V2000 -0.7774 2.8756 -0.2613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -2.3488 1.1473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 0.9150 2.4171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 0.5805 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 2.1195 0.2409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.1927 -0.3321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 0.9563 -2.9242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -2.2767 -2.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.7195 0.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3521 -0.7610 1.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5866 1.1438 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0543 -0.9845 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 0.4156 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 0.6458 -0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5426 -1.6051 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.5925 0.6159 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6437 0.3275 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -0.9379 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 1.3143 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -0.8216 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 0.5210 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -2.4236 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -2.0530 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -0.3896 1.6325 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> 12303020 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <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> 00BBBAAC00000001 > <PUBCHEM_MMFF94_ENERGY> 81.33 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.266 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18271810188950819913 10948715 1 18342175553210936913 12423570 1 14886449750279692093 13024252 1 17385726841974968051 13140716 1 18334010631460592330 13299463 15 17832105645075246934 13538477 17 17846211211033815384 14142880 1 18122893480899746008 14181834 199 15724192419721131827 144361 1 14872951775948477759 14817 1 14891478057192170894 15881359 60 17824233012892444749 16945 1 18263095326629270114 22112679 90 16551171420625329143 2334 1 18191025814336690170 23419403 2 16743090084030996577 23559900 14 18409166594206503794 2748010 2 18262517129779337818 430814 3 17487052250275659955 5845 1 13756081934697965511 > <PUBCHEM_SHAPE_MULTIPOLES> 385.39 4.39 2.63 2.14 3.73 0.23 -1.1 -0.34 0.85 -0.18 -0.25 -1.23 -0.05 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.363 > <PUBCHEM_SHAPE_VOLUME> 225.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001346 (beta-Chlordane)
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3D Structure for EE001346 (beta-Chlordane)
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12303020 -OEChem-10201908133D 24 26 0 1 0 0 0 0 0999 V2000 -0.7774 2.8756 -0.2613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -2.3488 1.1473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 0.9150 2.4171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 0.5805 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 2.1195 0.2409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.1927 -0.3321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 0.9563 -2.9242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -2.2767 -2.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.7195 0.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3521 -0.7610 1.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5866 1.1438 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0543 -0.9845 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 0.4156 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 0.6458 -0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5426 -1.6051 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.5925 0.6159 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6437 0.3275 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -0.9379 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 1.3143 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -0.8216 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 0.5210 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -2.4236 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -2.0530 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -0.3896 1.6325 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> 12303020 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <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> 00BBBAAC00000001 > <PUBCHEM_MMFF94_ENERGY> 81.33 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.266 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18271810188950819913 10948715 1 18342175553210936913 12423570 1 14886449750279692093 13024252 1 17385726841974968051 13140716 1 18334010631460592330 13299463 15 17832105645075246934 13538477 17 17846211211033815384 14142880 1 18122893480899746008 14181834 199 15724192419721131827 144361 1 14872951775948477759 14817 1 14891478057192170894 15881359 60 17824233012892444749 16945 1 18263095326629270114 22112679 90 16551171420625329143 2334 1 18191025814336690170 23419403 2 16743090084030996577 23559900 14 18409166594206503794 2748010 2 18262517129779337818 430814 3 17487052250275659955 5845 1 13756081934697965511 > <PUBCHEM_SHAPE_MULTIPOLES> 385.39 4.39 2.63 2.14 3.73 0.23 -1.1 -0.34 0.85 -0.18 -0.25 -1.23 -0.05 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.363 > <PUBCHEM_SHAPE_VOLUME> 225.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$