Exposome-Explorer: show components

PCB-133

ID	1079
Name	PCB-133
Synonyms	2,2',3,3',5,5'-Hexachlorobiphenyl
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001079 (PCB-133) 3D Structure for EE001079 (PCB-133) 37249 -OEChem-09231603313D 22 23 0 0 0 0 0 0 0999 V2000 -0.6767 1.9121 1.7524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -1.9122 1.7523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8722 1.7524 1.6342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 -1.7524 1.6341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -2.0328 -2.1544 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 2.0329 -2.1543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -0.0096 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 0.0096 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 0.8155 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.8156 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.8904 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.8905 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 0.7598 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8729 -0.7598 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7582 -0.9463 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 0.9462 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 -0.1212 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 0.1212 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 -1.5368 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 1.5370 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5988 -0.1675 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 0.1676 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37249 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 0.18 11 -0.15 12 -0.15 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 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 7 9 11 13 15 17 rings 6 8 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0000918100000001 > <PUBCHEM_MMFF94_ENERGY> 49.3567 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18412540990211009507 11578080 2 17977905155916259860 11640471 11 18338533940434810497 12236239 1 18410856555344822348 12390115 104 17173808281573172252 12553582 1 17773594021829221559 12788726 201 18200036273815013063 13009979 54 18340763750311300538 13134695 92 17240751836444598734 13296908 3 15626229034567899022 13538477 17 18272650112792207401 13583140 156 17750809748684039809 13965767 371 17190682077912089256 14178342 30 17774995765567329791 15219456 202 16298107592083979356 15309172 13 17386017199091707248 15342168 16 17460339821274274876 15375358 24 15697707121553486025 15669948 3 18130794464340705101 15842332 3 18410575093263647711 16752209 62 17988348330995554943 16945 1 18266741461758246999 1813 80 17972605386086194894 18186145 218 17967820457093763870 18915476 22 17095528413482839204 19422 9 18410572890051179583 19765921 60 18336282213598594200 200 152 18114729469724334143 204376 136 17315087781763073556 20600515 1 17489016076716904977 20645477 70 17313093151215611978 20691752 17 18335975488546333688 20905425 154 17344051129504005633 21065201 7 17346604070864799054 21618674 53 18268731500811764377 21639500 275 17749670778800857556 21756936 100 18047503220226712820 22112679 90 18342172250175344937 2255824 54 18040719152089705714 22943178 12 15719111357371610549 23175994 123 16951404309018180978 232386 152 18058713788932334855 23419403 2 14450955665723889726 23557571 272 16845574227094963832 23559900 14 17060349470422736156 23598291 2 18409169896007641485 312423 11 18410014350944723423 4340502 62 17823160994057154457 474 4 18042977651904978820 495365 180 15865169404005506314 5902787 121 17774147045801510575 59755656 520 17898600754254387516 6049 1 15697728089599642548 633830 44 18188511132417527244 7615 1 18410567396682350708 77492 1 18410575084663079030 81228 2 17203339879266964345 88987 49 17775005661092630989 9981440 41 17550385576589478240 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 7.46 2.22 2.19 0 0 0.27 0 0.98 0 -0.16 0 0 -4.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 773.693 > <PUBCHEM_SHAPE_VOLUME> 217.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	POLLUTION > Polychlorinated biphenyls (PCB) > Hexachlorobiphenyls
CAS number	35694-04-3
PubChem ID	37249
ChEBI ID	34197
FooDB ID
HMDB ID

Biomarker measurements

Biomarkers
Biospecimens
Analytical methods
Cohorts
Publications

Title	First author	Year
Dioxin-like and non-dioxin-like PCBs in human serum of Slovak population	Jursa	2006
Congener-specific analysis of polychlorinated biphenyl in human blood from Japanese	Hirai	2005

Analytical method
GC-HRMS

Biospecimen
Serum, fasting
Whole blood, unspecified

Cohort

Biomarker

Biomarker concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Country code	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Intake values

No data available

Correlation values

No data available

Reproducibility values

No data available