cis-Nonachlor (Compound)

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ID	1313
Name	cis-Nonachlor
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001313 (cis-Nonachlor) 3D Structure for EE001313 (cis-Nonachlor) 12313426 -OEChem-10091901263D 24 26 0 1 0 0 0 0 0999 V2000 0.9280 2.7628 -0.7966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -2.7624 -0.7978 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 0.0008 -2.1724 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 0.0002 -2.5438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 2.6988 0.8869 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 -2.6989 0.8879 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 -0.0005 -0.4407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 1.7156 1.6178 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 -1.7166 1.6159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4656 0.7893 0.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4654 -0.7891 0.6295 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8255 1.1264 -0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8255 -1.1261 -0.1897 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9350 0.0003 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8486 1.2001 0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8485 -1.2003 0.1118 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7317 0.0000 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 0.6706 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -0.6709 0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 1.1338 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 -1.1337 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 1.4037 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -1.4043 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9818 0.0001 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 14 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 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 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 16 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12313426 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.29 12 0.43 13 0.43 14 0.58 15 0.29 16 0.29 17 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 5 10 11 15 16 17 rings 7 10 11 12 13 14 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 00BBE35200000001 > <PUBCHEM_MMFF94_ENERGY> 89.9838 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.204 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18339350972010326602 10948715 1 17703219745179447520 11578080 2 17604691305956277468 12011746 2 18410566267422300358 12326174 3 15502667039241614436 12423570 1 17483410994350765570 12633257 1 17980186501067846800 13134695 92 18041823056846319237 13140716 1 18267028443336692779 13538477 17 18187376462213949955 14142880 1 16262586962795408352 14178342 30 18408603686232032489 14181834 199 17677065528987654574 14817 1 16388474576113111780 15375462 478 18200856418714291457 16945 1 18338529589859234259 1813 80 17024876940319963778 20511035 2 18130512933223503381 20559304 39 18187089472340897857 21524375 3 17488732510396796640 22112679 90 18189909603612433320 2334 1 17907024220161449923 23402539 116 18268407076383535687 23419403 2 17681237059181926134 23526113 38 17630635365113359398 23557571 272 18128262379335345571 23559900 14 18411991277510156086 2748010 2 18125735722957755187 3286 77 18337097960989515907 7364860 26 18201157659204442226 > <PUBCHEM_SHAPE_MULTIPOLES> 407.84 4.92 2.98 1.89 2.9 0 -1.01 0 1.31 0.32 0.65 -1.32 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 804.539 > <PUBCHEM_SHAPE_VOLUME> 241.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Component of chlordane.
Classification	Compounds > Chemical entities > Organic compounds > Organohalogen compounds > Vinyl halides > Vinyl chlorides
CAS number	5103-73-1
PubChem ID	12313426
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	(1R,2R,3S,5R,6S,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene
Traditional IUPAC Name	(1R,2R,3S,5R,6S,7S)-1,3,4,5,7,8,9,10,10-nonachlorotricyclo[5.2.1.0²,⁶]dec-8-ene
Formula	C10H5Cl9
InChI	InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8-,9+
InChI Key	OCHOKXCPKDPNQU-MSFPVELZSA-N
Molecular weight	444.2
Exact mass	439.7587995
SMILES	ClC1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[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 cis-Nonachlor

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 cis-Nonachlor 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 cis-Nonachlor 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 cis-Nonachlor 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 cis-Nonachlor 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 cis-Nonachlor 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