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Showing structure for #
92272 -OEChem-09032120153D 30 30 0 0 0 0 0 0 0999 V2000 -1.1249 0.9916 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 1.1567 -1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -2.8584 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -1.7386 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -0.0729 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.2461 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -0.9934 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7196 0.1927 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 0.6985 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.9747 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -0.6003 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 1.7792 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.8288 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 1.5507 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 0.2467 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -1.7445 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -0.5964 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 1.9411 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 1.7505 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -1.9315 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -0.5223 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -1.2468 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -0.7452 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 0.8160 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2231 0.7074 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.7971 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -1.8313 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 2.3881 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 0.0695 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -3.6237 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92272 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 49 34 42 6 48 23 31 57 52 35 37 1 10 24 55 26 45 36 43 19 5 15 20 21 32 18 7 33 51 25 9 38 14 39 53 17 46 4 44 50 11 2 16 12 13 22 29 54 28 30 8 27 47 58 40 56 59 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.63 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.63 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 6 0.28 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 3 5 7 8 hydrophobe 6 9 11 12 13 14 15 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> 0001687000000003 > <PUBCHEM_MMFF94_ENERGY> 45.0508 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18342171210808979666 11471102 22 18411707560186015928 12011746 2 18335988592549075598 12251169 10 18410291432233011768 12633257 1 18190180087852067857 14251717 144 18413105056861014029 14617773 55 17700394056162273910 14787075 74 17845084254554696065 15207287 21 17894631435193715795 15219456 202 18261665966072151981 15309172 13 18341612641764365792 15375358 24 18260828190083411129 15502708 68 18412545396715521418 15775835 57 17988925608500621075 16945 1 18337685143153630939 17834072 14 18259985981345802403 18175812 5 18187366549276456429 200 152 18202274802179428861 20201158 50 18335143059839102195 20261772 1 18127138682604742603 20279233 1 18259709995337341625 204376 136 18270119148705000096 20645477 70 18271524200480368151 23557571 272 17458905925368407037 23559900 14 18336261254210872233 2748010 2 17765417761312005798 33824 294 18409728452331000395 57005193 9 18409724063270075635 581208 293 18413107264337164577 58554843 112 18337115553191696274 6438718 38 17342389810510852439 81228 2 17762877163475834314 8272917 22 18130512912255108037 9709674 26 18338240371389032171 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 6.73 2.16 1.02 4.76 1.12 -0.12 -1.07 1.66 -0.97 -0.07 0.43 0.04 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 633.998 > <PUBCHEM_SHAPE_VOLUME> 175.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001399 (Mono-isobutyl phthalate (MiBP))
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3D Structure for EE001399 (Mono-isobutyl phthalate (MiBP))
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92272 -OEChem-09032120153D 30 30 0 0 0 0 0 0 0999 V2000 -1.1249 0.9916 0.6019 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 1.1567 -1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -2.8584 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 -1.7386 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2512 -0.0729 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 1.2461 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 -0.9934 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7196 0.1927 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 0.6985 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.9747 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5407 -0.6003 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 1.7792 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -0.8288 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 1.5507 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 0.2467 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6872 -1.7445 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -0.5964 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6593 1.9411 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 1.7505 1.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -1.9315 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -0.5223 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 -1.2468 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2522 -0.7452 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 0.8160 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2231 0.7074 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 2.7971 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 -1.8313 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 2.3881 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 0.0695 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 -3.6237 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 16 1 0 0 0 0 3 30 1 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92272 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 49 34 42 6 48 23 31 57 52 35 37 1 10 24 55 26 45 36 43 19 5 15 20 21 32 18 7 33 51 25 9 38 14 39 53 17 46 4 44 50 11 2 16 12 13 22 29 54 28 30 8 27 47 58 40 56 59 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.63 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.63 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.5 4 -0.57 6 0.28 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 3 5 7 8 hydrophobe 6 9 11 12 13 14 15 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> 0001687000000003 > <PUBCHEM_MMFF94_ENERGY> 45.0508 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18342171210808979666 11471102 22 18411707560186015928 12011746 2 18335988592549075598 12251169 10 18410291432233011768 12633257 1 18190180087852067857 14251717 144 18413105056861014029 14617773 55 17700394056162273910 14787075 74 17845084254554696065 15207287 21 17894631435193715795 15219456 202 18261665966072151981 15309172 13 18341612641764365792 15375358 24 18260828190083411129 15502708 68 18412545396715521418 15775835 57 17988925608500621075 16945 1 18337685143153630939 17834072 14 18259985981345802403 18175812 5 18187366549276456429 200 152 18202274802179428861 20201158 50 18335143059839102195 20261772 1 18127138682604742603 20279233 1 18259709995337341625 204376 136 18270119148705000096 20645477 70 18271524200480368151 23557571 272 17458905925368407037 23559900 14 18336261254210872233 2748010 2 17765417761312005798 33824 294 18409728452331000395 57005193 9 18409724063270075635 581208 293 18413107264337164577 58554843 112 18337115553191696274 6438718 38 17342389810510852439 81228 2 17762877163475834314 8272917 22 18130512912255108037 9709674 26 18338240371389032171 > <PUBCHEM_SHAPE_MULTIPOLES> 305.8 6.73 2.16 1.02 4.76 1.12 -0.12 -1.07 1.66 -0.97 -0.07 0.43 0.04 0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 633.998 > <PUBCHEM_SHAPE_VOLUME> 175.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$