beta-HBCD (Compound)

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ID	1281
Name	beta-HBCD
Synonyms	beta-Hexabromocyclododecane
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001281 (beta-HBCD) 3D Structure for EE001281 (beta-HBCD) 13040187 -OEChem-10111919533D 36 36 0 1 0 0 0 0 0999 V2000 -4.1739 1.8780 -0.2351 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 -1.6223 0.3792 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 3.7690 1.4150 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 -3.1352 2.0327 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 2.2423 -1.2190 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 -3.2020 -1.3659 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.7153 -0.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8523 -0.6600 -0.6648 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7926 2.6816 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5226 -2.5066 0.2783 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7262 1.5138 -0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6359 -1.7799 -0.5106 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3906 1.4651 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -1.5976 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 2.2670 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -1.7164 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 0.5181 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -0.8302 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4816 0.6160 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 -0.5513 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 3.3853 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 -3.4427 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.9818 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -1.2864 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 0.7491 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 2.1326 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 -1.2515 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 -2.6027 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 3.1607 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.6887 1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5427 -0.7345 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3852 -2.2180 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2165 0.3260 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 0.9601 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -0.6226 -0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 -1.3381 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13040187 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 15 7 9 14 8 11 10 4 12 2 5 6 3 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.23 10 0.23 11 0.23 12 0.23 2 -0.23 3 -0.23 4 -0.23 5 -0.23 6 -0.23 7 0.23 8 0.23 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 hydrophobe 1 6 hydrophobe > <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> 00C6FA3B00000001 > <PUBCHEM_MMFF94_ENERGY> 47.9635 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.452 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18266183820653552273 12553582 1 17906730302590746535 13140716 1 18337096947609810521 13533116 47 18413387627888309293 138480 1 18340769234657093468 14178342 30 18341315782305180081 1420 336 17978791203389586438 14251711 518 18121207684819011223 14251745 187 17980770646806393804 14787075 74 18044939223635683039 20600515 1 17831838180144712088 20905425 154 18413110545686787469 21524375 3 18192424401712276958 21634736 98 18195256516253558414 2334 1 18410008879198417301 23419403 2 16107180546337874984 23557571 272 17766542561375528482 23558518 356 18263356053146468169 238 59 18049687949672277085 2748010 2 18268415842037454959 5939293 188 18341037519752249899 59755656 215 18119525694797083319 7832392 63 18268706104781068767 81228 2 17403444187814383003 > <PUBCHEM_SHAPE_MULTIPOLES> 406.09 6.4 5.33 1.44 6.05 0.56 -0.44 0.42 1.52 -3.69 -1.25 -1.03 -0.56 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.535 > <PUBCHEM_SHAPE_VOLUME> 276.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Diastereomer of HBCD.
Classification	Compounds > Chemical entities > Organic compounds > Organohalogen compounds > Organobromides
CAS number	134237-51-7
PubChem ID	13040187
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	(1R,2R,5R,6S,9R,10S)-1,2,5,6,9,10-hexabromocyclododecane
Traditional IUPAC Name	(1R,2R,5R,6S,9R,10S)-1,2,5,6,9,10-hexabromocyclododecane
Formula	C12H18Br6
InChI	InChI=1S/C12H18Br6/c13-7-1-2-8(14)10(16)5-6-12(18)11(17)4-3-9(7)15/h7-12H,1-6H2/t7-,8-,9-,10+,11+,12-/m1/s1
InChI Key	DEIGXXQKDWULML-UFVWWTPHSA-N
Molecular weight	641.7
Exact mass	635.650879
SMILES	Br[C@H]1CC[C@@H](Br)[C@@H](Br)CC[C@@H](Br)[C@H](Br)CC[C@H]1Br

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom.
Kingdom	Organic compounds
Super Class	Organohalogen compounds
Class	Organobromides
Sub Class	Not Available
Direct Parent	Organobromides
Alternative Parents	Hydrocarbon derivatives Alkyl bromides

Publications with beta-HBCD

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-HBCD 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-HBCD 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-HBCD 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-HBCD 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-HBCD 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