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Showing structure for #
40472 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.3799 2.7182 0.0884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -2.7180 0.0903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -0.0011 -2.4686 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 0.0011 2.9525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.6656 -0.3045 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 2.6652 -0.3055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 -0.0009 -2.0027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.0001 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 0.0001 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 1.2080 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -1.2081 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -0.0004 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 0.0006 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -1.2079 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 1.2079 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -0.0002 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 0.0008 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 0.0000 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 0.0004 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 0.0000 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 0.0013 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7398 0.0005 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40472 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.18 14 0.18 15 0.18 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 8 10 11 14 15 18 rings 6 9 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00009E1800000001 > <PUBCHEM_MMFF94_ENERGY> 55.3464 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18340772649298654919 11582403 64 17246910359363284149 11640471 11 17630911428204748488 11725454 13 17461129279281309645 12236239 1 17703795807641396251 12553582 1 18196102049285609678 13009979 54 17489594407064198710 13140716 1 18266744769827252274 13464514 151 17534048684593377941 13538477 17 17132116810090661259 14817 1 15248981372471763000 15219456 202 17967535696176992641 15309172 13 18336273456302357992 16945 1 18410860962018191344 1813 80 17914351078150404678 18186145 218 18341338859058219166 18219364 16 18119537780201953856 19010151 120 18129372726838671982 19049666 15 17676766470319907656 19422 9 17846779594121132759 19930381 70 18336829796353949209 200 152 18270957943043659775 20645476 183 17845936359118228277 20645477 70 18335697234726081278 21639500 275 18339924912864322256 22112679 90 17346883316737548177 23175994 123 18116726127042652310 232386 152 16630511934724693095 2334 1 17907023121061239734 23419403 2 17679336085076385338 23493267 7 13696164946406722753 23526113 38 17968366845336767504 23557571 272 16878235237219993741 23559900 14 16660644012651402650 23598291 2 17989211421252038437 23728640 28 15381621357321796819 25 1 18338236084642574548 2748010 2 18193575556227111250 3286 77 18261122837113207123 350125 39 17473274648194425944 474 4 17915166047994490392 495365 180 18189314866780140645 633830 44 18129122111096481597 7615 1 17775006756214352656 77492 1 17703796907232145385 8272917 22 18341625771822222483 9981440 41 15762155305545098256 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 6.44 2.54 2.05 1.31 0 0.63 0 -2.02 -3.67 -0.21 2.24 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 815.921 > <PUBCHEM_SHAPE_VOLUME> 230.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
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SMILES
InChI
Structure for EE001121 (PCB-179)
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3D Structure for EE001121 (PCB-179)
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40472 -OEChem-10171906533D 22 23 0 0 0 0 0 0 0999 V2000 0.3799 2.7182 0.0884 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 -2.7180 0.0903 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -0.0011 -2.4686 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 0.0011 2.9525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.6656 -0.3045 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 2.6652 -0.3055 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2440 -0.0009 -2.0027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.0001 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 0.0001 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 1.2080 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -1.2081 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 -0.0004 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4333 0.0006 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6244 -1.2079 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 1.2079 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 -0.0002 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8165 0.0008 1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3163 0.0000 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 0.0004 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3962 0.0000 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 0.0013 2.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7398 0.0005 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 40472 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.18 14 0.18 15 0.18 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 8 10 11 14 15 18 rings 6 9 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00009E1800000001 > <PUBCHEM_MMFF94_ENERGY> 55.3464 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18340772649298654919 11582403 64 17246910359363284149 11640471 11 17630911428204748488 11725454 13 17461129279281309645 12236239 1 17703795807641396251 12553582 1 18196102049285609678 13009979 54 17489594407064198710 13140716 1 18266744769827252274 13464514 151 17534048684593377941 13538477 17 17132116810090661259 14817 1 15248981372471763000 15219456 202 17967535696176992641 15309172 13 18336273456302357992 16945 1 18410860962018191344 1813 80 17914351078150404678 18186145 218 18341338859058219166 18219364 16 18119537780201953856 19010151 120 18129372726838671982 19049666 15 17676766470319907656 19422 9 17846779594121132759 19930381 70 18336829796353949209 200 152 18270957943043659775 20645476 183 17845936359118228277 20645477 70 18335697234726081278 21639500 275 18339924912864322256 22112679 90 17346883316737548177 23175994 123 18116726127042652310 232386 152 16630511934724693095 2334 1 17907023121061239734 23419403 2 17679336085076385338 23493267 7 13696164946406722753 23526113 38 17968366845336767504 23557571 272 16878235237219993741 23559900 14 16660644012651402650 23598291 2 17989211421252038437 23728640 28 15381621357321796819 25 1 18338236084642574548 2748010 2 18193575556227111250 3286 77 18261122837113207123 350125 39 17473274648194425944 474 4 17915166047994490392 495365 180 18189314866780140645 633830 44 18129122111096481597 7615 1 17775006756214352656 77492 1 17703796907232145385 8272917 22 18341625771822222483 9981440 41 15762155305545098256 > <PUBCHEM_SHAPE_MULTIPOLES> 404.1 6.44 2.54 2.05 1.31 0 0.63 0 -2.02 -3.67 -0.21 2.24 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 815.921 > <PUBCHEM_SHAPE_VOLUME> 230.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$