Aldrin (Compound)

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ID	1344
Name	Aldrin
Synonyms
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001344 (Aldrin) 3D Structure for EE001344 (Aldrin) 12310947 -OEChem-10091901283D 26 29 0 1 0 0 0 0 0999 V2000 1.1715 -2.7655 0.6636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.7660 0.6619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 0.0002 0.7217 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 0.0009 2.8075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -1.7144 -2.4615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 1.7128 -2.4626 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 -0.7939 0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7823 0.7943 0.6744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 -1.1274 0.2676 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6914 1.1276 0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0072 -1.1251 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0071 1.1250 -0.2198 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4829 0.0003 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0677 -0.0005 -1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -0.6708 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 0.6700 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -0.6724 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2218 0.6729 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -1.1669 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 1.1679 1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -2.1395 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0707 2.1391 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -0.0007 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -0.0006 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 -1.3140 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9181 1.3147 1.0925 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 13 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 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 17 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 12 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12310947 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.29 10 0.43 11 0.14 12 0.14 13 0.58 17 -0.29 18 -0.29 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.14 6 -0.14 9 0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 7 7 8 11 12 14 17 18 rings 7 7 8 9 10 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 00BBD9A300000001 > <PUBCHEM_MMFF94_ENERGY> 106.9417 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.171 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18119240671327585658 10948715 1 15697989782015003779 11578080 2 17757272579178956572 12326174 3 17988641856954223986 12423570 1 12843814384200495910 12524768 44 17773873104229040103 13132413 78 17967808310857997356 144361 1 18122095149568515213 14817 1 17184199876881441388 15881359 60 17327114080616860410 16945 1 18266432408854551195 20511035 2 18120657091512497544 23419403 2 16161802187971770012 23559900 14 16189190765444678534 2748010 2 18055633906707858017 430814 3 17608101071532982069 5084963 1 17458901651691005921 5845 1 16083862331321276044 7364860 26 18408887330119780379 81228 2 16048464314679948822 > <PUBCHEM_SHAPE_MULTIPOLES> 381.65 3.8 2.31 2.27 2.5 0 -0.58 0 0.77 -1.07 -0.23 -1.43 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 809.019 > <PUBCHEM_SHAPE_VOLUME> 212.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organohalogen compounds > Vinyl halides > Vinyl chlorides
CAS number	309-00-2
PubChem ID	12310947
ChEBI ID	2564
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodeca-4,9-diene
Traditional IUPAC Name	(1R,2R,3R,6S,7S,8S)-1,8,9,10,11,11-hexachlorotetracyclo[6.2.1.1^{3,6}.0^{2,7}]dodeca-4,9-diene
Formula	C12H8Cl6
InChI	InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-
InChI Key	QBYJBZPUGVGKQQ-SJJAEHHWSA-N
Molecular weight	364.9
Exact mass	361.8757165
SMILES	ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(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 Aldrin

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 Aldrin 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 Aldrin 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 Aldrin 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 Aldrin 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 Aldrin 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