Exposome-Explorer: show components

BDE-118

ID	1196
Name	BDE-118
Synonyms	2,3',4,4',5-Pentabromodiphenyl ether
Structure	MOL SDF PDB SMILES InChI Structure for EE001196 (BDE-118) 3D Structure for EE001196 (BDE-118) Mrv1572011241503082D 18 19 0 0 0 0 999 V2000 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 8 13 1 0 0 0 0 13 14 1 0 0 0 0 11 15 1 0 0 0 0 10 16 1 0 0 0 0 4 17 1 0 0 0 0 3 18 1 0 0 0 0 M END > <DATABASE_ID> EE001196 > <DATABASE_NAME> ExposomeExplorer > <SMILES> BrC1=CC(Br)=C(Br)C=C1OC1=CC(Br)=C(Br)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C12H5Br5O/c13-7-2-1-6(3-8(7)14)18-12-5-10(16)9(15)4-11(12)17/h1-5H > <INCHI_KEY> VTMFEPLDDHZBGI-UHFFFAOYSA-N > <FORMULA> C12H5Br5O > <MOLECULAR_WEIGHT> 564.691 > <EXACT_MASS> 559.62573 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 23 > <JCHEM_AVERAGE_POLARIZABILITY> 35.18347868426606 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,2,4-tribromo-5-(3,4-dibromophenoxy)benzene > <ALOGPS_LOGP> 6.69 > <JCHEM_LOGP> 7.317296125666666 > <ALOGPS_LOGS> -6.75 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -3.727901798722446 > <JCHEM_POLAR_SURFACE_AREA> 9.23 > <JCHEM_REFRACTIVITY> 90.41280000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.00e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,2,4-tribromo-5-(3,4-dibromophenoxy)benzene > <JCHEM_VEBER_RULE> 1 $$$$
Description
Classification	POLLUTION > Polybrominated diphenyl ethers (PBDE) > Pentabromodiphenyl ethers
CAS number	446254-80-4
PubChem ID	57358122
ChEBI ID
FooDB ID
HMDB ID

Biomarker measurements

Biomarkers
Biospecimens
Analytical methods
Cohorts
Publications

Title	First author	Year
Distribution of PCDD/Fs, PCBs, PBDEs and organochlorine residues in children’s blood from Zhejiang, China	Shen	2010
Exposure assessment of French women and their newborn to brominated flame retardants: determination of tri- to deca- polybromodiphenylethers (PBDE) in maternal adipose tissue, serum, breast milk and cord serum	Antignac	2009

Analytical method
GC-ID-HRMS
GC-HRMS

Biospecimen
Blood, unspecified
Adipose tissue, intraabdominal (perivisceral)
Breast milk
Serum, unspecified
Cord serum

Cohort

Biomarker

Biomarker concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Country code	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

Intake values

No data available

Correlation values

No data available

Reproducibility values

No data available