1,2,3,4,6,7,8-HpCDF (Compound)

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ID	938
Name	1,2,3,4,6,7,8-HpCDF
Synonyms	1,2,3,4,6,7,8-Heptachlorodibenzo-furan
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000938 (1,2,3,4,6,7,8-HpCDF) 3D Structure for EE000938 (1,2,3,4,6,7,8-HpCDF) 38199 -OEChem-03232318363D 21 23 0 0 0 0 0 0 0999 V2000 -1.2546 3.0790 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -3.0480 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9221 -2.8680 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 2.1577 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9888 -0.9190 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2405 2.4706 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1653 -0.5771 -0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -1.6456 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 0.4764 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 0.5225 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 -0.8730 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.8019 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 1.4272 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 1.5386 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 -1.3493 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5238 -1.1925 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 0.9783 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -0.3863 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 1.1763 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 2.5870 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 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 19 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 38199 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.18 11 0.14 12 0.14 13 0.18 14 -0.15 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 0.18 21 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.18 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 8 acceptor 5 8 9 10 11 12 rings 6 10 12 14 16 19 20 rings 6 9 11 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0000953700000001 > <PUBCHEM_MMFF94_ENERGY> 44.7483 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17473826602841964131 10608611 8 18410853256952682056 10616163 171 18412265055642286678 10967382 1 18410855490219339111 1100329 8 17474952021743429832 11578080 2 17202179988867654747 12403259 226 18337950069838011188 13140716 1 18408604742746741619 14178342 30 18337936901926971186 14223421 5 18410857659388859158 14790565 3 18124601877789540545 15196674 1 18410573993778672773 15375462 6 18411419544169220692 15420108 30 15179542149400724064 15442244 35 18194401096001283530 15536298 74 18341332266673868196 16945 1 18338797810271587202 17492 89 18338516344064932323 17804303 29 18412266108030138692 19591789 44 17473546854473053454 200 152 18131910459699405143 20510252 161 18342459205994510281 20645477 70 18273500069988519510 21267235 1 18410301319195219875 21421861 104 18115301177232247186 21501502 16 18411980247638513747 221490 88 18337961176961055298 2334 1 18266740370868228231 23366157 5 18113901538001407690 23402539 116 18343294869301972287 23557571 272 18272378576295940836 23558518 356 18115030834647204458 23559900 14 18270114613715323186 238 59 16165494107626794653 2748010 2 18340486780612410135 335352 9 18194401091437135327 34934 24 18338793537148600711 350125 39 18410013200294537900 3545911 37 18411138004715317932 4214541 1 18410856542459952865 4409770 3 16744512328708488012 474 4 17604153752292001188 5104073 3 18409730655454064697 59755656 215 18409449176462038950 7097593 13 17898838055345376730 7364860 26 18413108342912155966 8809292 202 18334297612258679187 9709674 26 18412548682418679222 9981440 41 18264203802465794496 > <PUBCHEM_SHAPE_MULTIPOLES> 418.81 9.35 3.4 0.63 1.49 0.07 0 -0.43 0 -0.39 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 873.64 > <PUBCHEM_SHAPE_VOLUME> 246.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organoheterocyclic compounds > Benzofurans > Dibenzofurans > Chlorinated dibenzofurans > Polychlorinated dibenzofurans
CAS number	67562-39-4
PubChem ID	38199
ChEBI ID	81513
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Traditional IUPAC Name	3,4,5,6,10,11,12-heptachloro-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
Formula	C12HCl7O
InChI	InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H
InChI Key	WDMKCPIVJOGHBF-UHFFFAOYSA-N
Molecular weight	409.307
Exact mass	405.784708603
SMILES	ClC1=C(Cl)C(Cl)=C2OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3C2=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 1,2,3,4,6,7,8-HpCDF

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 1,2,3,4,6,7,8-HpCDF 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 1,2,3,4,6,7,8-HpCDF 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 1,2,3,4,6,7,8-HpCDF 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 1,2,3,4,6,7,8-HpCDF 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 1,2,3,4,6,7,8-HpCDF 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