beta-Chlordane (Compound)

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ID	1346
Name	beta-Chlordane
Synonyms	trans-Chlordane
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001346 (beta-Chlordane) 3D Structure for EE001346 (beta-Chlordane) 12303020 -OEChem-10201908133D 24 26 0 1 0 0 0 0 0999 V2000 -0.7774 2.8756 -0.2613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -2.3488 1.1473 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 0.9150 2.4171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 0.5805 -0.0243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 2.1195 0.2409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.1927 -0.3321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 0.9563 -2.9242 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -2.2767 -2.0517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.7195 0.7124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3521 -0.7610 1.1187 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5866 1.1438 -0.0933 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0543 -0.9845 0.4811 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7249 0.4156 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 0.6458 -0.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5426 -1.6051 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -0.5925 0.6159 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6437 0.3275 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -0.9379 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 1.3143 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 -0.8216 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9337 0.5210 -1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 -2.4236 1.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3782 -2.0530 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 -0.3896 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12303020 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.29 11 0.43 12 0.43 13 0.58 14 0.29 16 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.14 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 5 9 10 14 15 16 rings 7 9 10 11 12 13 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 00BBBAAC00000001 > <PUBCHEM_MMFF94_ENERGY> 81.33 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.266 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18271810188950819913 10948715 1 18342175553210936913 12423570 1 14886449750279692093 13024252 1 17385726841974968051 13140716 1 18334010631460592330 13299463 15 17832105645075246934 13538477 17 17846211211033815384 14142880 1 18122893480899746008 14181834 199 15724192419721131827 144361 1 14872951775948477759 14817 1 14891478057192170894 15881359 60 17824233012892444749 16945 1 18263095326629270114 22112679 90 16551171420625329143 2334 1 18191025814336690170 23419403 2 16743090084030996577 23559900 14 18409166594206503794 2748010 2 18262517129779337818 430814 3 17487052250275659955 5845 1 13756081934697965511 > <PUBCHEM_SHAPE_MULTIPOLES> 385.39 4.39 2.63 2.14 3.73 0.23 -1.1 -0.34 0.85 -0.18 -0.25 -1.23 -0.05 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.363 > <PUBCHEM_SHAPE_VOLUME> 225.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organohalogen compounds > Vinyl halides > Vinyl chlorides
CAS number	5103-74-2
PubChem ID	12303020
ChEBI ID	39069
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	(1R,3R,4R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene
Traditional IUPAC Name	(1R,3R,4R,7S)-1,3,4,7,8,9,10,10-octachlorotricyclo[5.2.1.0²,⁶]dec-8-ene
Formula	C10H6Cl8
InChI	InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2?,3-,4?,5+,8+,9-/m1/s1
InChI Key	BIWJNBZANLAXMG-MRTOWHRVSA-N
Molecular weight	409.779
Exact mass	405.797771848
SMILES	[H][C@@]1(Cl)CC2([H])C([H])([C@@]1([H])Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
Kingdom	Organic compounds
Super Class	Organohalogen compounds
Class	Vinyl halides
Sub Class	Vinyl chlorides
Direct Parent	Vinyl chlorides
Alternative Parents	Chloroalkenes Organochlorides Hydrocarbon derivatives Alkyl chlorides

Publications with beta-Chlordane

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 beta-Chlordane 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 beta-Chlordane 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 beta-Chlordane 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 beta-Chlordane 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 beta-Chlordane 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