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Showing structure for #
6781 -OEChem-10171908413D 30 30 0 0 0 0 0 0 0999 V2000 -2.0629 -0.8513 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.6827 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.3295 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.2814 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 0.9749 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 0.7967 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.2091 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.8527 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -0.1087 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.4802 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 3.2650 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 3.0869 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -1.9491 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -1.9081 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -2.6445 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -1.9498 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 2.3604 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.7524 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 4.2261 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 3.9103 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -2.6516 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -1.5746 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.9604 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -2.7536 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -3.0072 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -3.4910 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -1.9480 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -2.8752 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.8791 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.0984 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 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 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6781 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 6 9 18 28 4 23 11 25 5 13 14 17 3 12 19 10 22 21 27 24 26 20 8 15 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 0.28 14 0.28 17 0.15 18 0.15 19 0.15 2 -0.43 20 0.15 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 0.63 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00001A7D00000001 > <PUBCHEM_MMFF94_ENERGY> 42.1416 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17774141539980979249 116883 192 18339341033994210357 12553582 1 18335702723684184426 13083527 12 18121751045711055768 13931106 250 18051671283770479470 14817 1 14088896566963839617 15669948 3 17901386697723474834 16945 1 17975427019936706321 17539 30 18267570326032447959 20602899 9 17482257224263995755 20645476 183 16809566140492794600 20645477 70 17976240659243153623 20671657 53 18339068389133013743 20871998 184 18050015384788267681 21421566 26 18270131106205104622 21524375 3 17179960731481407912 23114952 82 17970898093213778269 23419403 2 16962037870316775948 23530152 11 16968855048535184373 23557571 272 18127394680288692546 23559900 14 17836080071359215202 23598291 2 18270688674733327947 23728640 28 17616517468014053026 25 1 17612866415547837541 257057 1 18410846672699005252 2748010 2 18334572430315714224 3060560 45 17327159452820356253 3071541 250 18336551628412288199 53812653 217 18047748204728246667 6338986 31 18410845581745741471 6992083 37 18200331926119513387 81228 2 18264757779757780465 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 5.17 4 1.13 2.71 2.09 0.15 -6.72 -1.57 -0.39 -1.56 -0.59 -0.5 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 628.331 > <PUBCHEM_SHAPE_VOLUME> 177 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001512 (Diethyl phthalate (DEP))
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3D Structure for EE001512 (Diethyl phthalate (DEP))
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6781 -OEChem-10171908413D 30 30 0 0 0 0 0 0 0999 V2000 -2.0629 -0.8513 -0.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 -0.6827 -0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.3295 1.7496 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 -1.2814 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7835 0.9749 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 0.7967 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 2.2091 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 1.8527 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6764 -0.1087 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.4802 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 3.2650 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 3.0869 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9459 -1.9491 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -1.9081 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 -2.6445 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 -1.9498 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 2.3604 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.7524 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9377 4.2261 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 3.9103 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -2.6516 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -1.5746 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3306 -1.9604 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -2.7536 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -3.0072 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9321 -3.4910 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7243 -1.9480 -2.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -2.8752 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.8791 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.0984 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 11 12 2 0 0 0 0 11 19 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 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6781 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 6 9 18 28 4 23 11 25 5 13 14 17 3 12 19 10 22 21 27 24 26 20 8 15 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 0.28 14 0.28 17 0.15 18 0.15 19 0.15 2 -0.43 20 0.15 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 0.63 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00001A7D00000001 > <PUBCHEM_MMFF94_ENERGY> 42.1416 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17774141539980979249 116883 192 18339341033994210357 12553582 1 18335702723684184426 13083527 12 18121751045711055768 13931106 250 18051671283770479470 14817 1 14088896566963839617 15669948 3 17901386697723474834 16945 1 17975427019936706321 17539 30 18267570326032447959 20602899 9 17482257224263995755 20645476 183 16809566140492794600 20645477 70 17976240659243153623 20671657 53 18339068389133013743 20871998 184 18050015384788267681 21421566 26 18270131106205104622 21524375 3 17179960731481407912 23114952 82 17970898093213778269 23419403 2 16962037870316775948 23530152 11 16968855048535184373 23557571 272 18127394680288692546 23559900 14 17836080071359215202 23598291 2 18270688674733327947 23728640 28 17616517468014053026 25 1 17612866415547837541 257057 1 18410846672699005252 2748010 2 18334572430315714224 3060560 45 17327159452820356253 3071541 250 18336551628412288199 53812653 217 18047748204728246667 6338986 31 18410845581745741471 6992083 37 18200331926119513387 81228 2 18264757779757780465 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 5.17 4 1.13 2.71 2.09 0.15 -6.72 -1.57 -0.39 -1.56 -0.59 -0.5 -0.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 628.331 > <PUBCHEM_SHAPE_VOLUME> 177 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$