1,2,3,7,8-PeCDF (Compound)

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ID	924
Name	1,2,3,7,8-PeCDF
Synonyms	1,2,3,7,8-Pentachlorodibenzo-furan
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000924 (1,2,3,7,8-PeCDF) 3D Structure for EE000924 (1,2,3,7,8-PeCDF) 42138 -OEChem-03272311343D 21 23 0 0 0 0 0 0 0999 V2000 -1.2274 2.7639 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 1.8442 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 -1.2755 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 2.1205 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1531 -0.9802 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -1.9672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6471 0.1582 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.1980 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 -1.1896 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -1.1282 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 1.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -1.5248 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0095 0.6707 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -0.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 0.8415 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4881 -0.5024 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 2.2596 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.7236 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 -2.5746 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 42138 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 10 0.14 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.18 18 0.18 19 0.15 2 -0.18 20 0.15 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 6 acceptor 5 6 7 8 9 10 rings 6 7 9 11 13 15 16 rings 6 8 10 12 14 17 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> 0000A49A00000001 > <PUBCHEM_MMFF94_ENERGY> 39.0861 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18409449171993154125 10608611 8 18411134731992624776 10967382 1 18338516464133241989 1100329 8 16970549915634054528 11132069 177 18412821369781071257 11471102 20 18410853304350160302 11578080 2 16663167279508824535 12236239 1 17895195472549530370 12390115 104 18271263675943287713 12403259 226 18411695470201626888 12403259 415 18411133640912864440 12403260 363 18410286987237149008 13140716 1 18409450267124918505 13288520 33 18412546491837398815 13862211 1 18410851083683672375 14790565 3 18412270514946646561 15196674 1 18410855468723592005 15442244 35 18193555567375391298 15536298 74 18413389860764426724 16945 1 18266459797972001159 17492 89 18337952294520846451 17802600 8 18411978057516370722 17804303 29 18411703166803665588 18186145 218 18040710359890574806 19591789 44 18411418453258453715 200 152 18060134336364410535 20510252 161 18341896298705983777 20645477 70 18342460344166384766 21029758 11 18341045320183187481 21267235 1 18410301314905637767 21501502 16 18411135818418676282 21652331 79 18410575127723677568 221490 88 18410018732148994794 2334 1 18338799025768333539 23402539 116 18341887472547950095 23402655 69 18343017774569528173 23463225 33 18408604772742654806 23557571 272 18272097092803161639 23559900 14 18270678645958486942 238 59 15876702958938270357 2748010 2 18411419548538131911 335352 9 18338797793202559700 34934 24 18267297810384130431 350125 39 18409731729691857388 3545911 37 18338518538940199021 4214541 1 18410855438653364289 474 4 17459475622931740940 5104073 3 18410012134736129752 58051976 378 18270397166137780300 69090 78 18343017813208714775 7097593 13 17537424141993259954 7364860 26 18341895225459836676 77779 3 18411139138433670786 9709674 26 18412269415081597406 9981440 41 17252309103728155688 > <PUBCHEM_SHAPE_MULTIPOLES> 373.91 9.45 2.54 0.62 1.75 1.07 0 -0.03 0 -0.43 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 793.801 > <PUBCHEM_SHAPE_VOLUME> 215.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organoheterocyclic compounds > Benzofurans > Dibenzofurans > Chlorinated dibenzofurans > Polychlorinated dibenzofurans
CAS number	57117-41-6
PubChem ID	42138
ChEBI ID	81507
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	3,4,5,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional IUPAC Name	3,4,5,11,12-pentachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Formula	C12H3Cl5O
InChI	InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H
InChI Key	SBMIVUVRFPGOEB-UHFFFAOYSA-N
Molecular weight	340.417
Exact mass	337.862653253
SMILES	ClC1=C(Cl)C=C2C(OC3=CC(Cl)=C(Cl)C(Cl)=C23)=C1

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as polychlorinated dibenzofurans. These are organic compounds containing two or more chlorine atoms attached to a dibenzofuran moiety.
Kingdom	Organic compounds
Super Class	Organoheterocyclic compounds
Class	Benzofurans
Sub Class	Dibenzofurans
Direct Parent	Polychlorinated dibenzofurans
Alternative Parents	Benzenoids Aryl chlorides Heteroaromatic compounds Furans Oxacyclic compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives

Publications with 1,2,3,7,8-PeCDF

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of 1,2,3,7,8-PeCDF in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	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

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of 1,2,3,7,8-PeCDF with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of 1,2,3,7,8-PeCDF with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of 1,2,3,7,8-PeCDF exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	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

Associations of 1,2,3,7,8-PeCDF exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication