bis(1,3-Dichloro-2-propyl) phosphate (BDCPP) (Compound)

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ID	1463
Name	bis(1,3-Dichloro-2-propyl) phosphate (BDCPP)
Synonyms	bis(1,3-Dichloro-2-propyl) phosphate; bis(1,3-Dichloropropan-2-yl) hydrogen phosphate; BDCPP; BDCIPP
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE001463 (bis(1,3-Dichloro-2-propyl) phosphate (BDCPP)) 3D Structure for EE001463 (bis(1,3-Dichloro-2-propyl) phosphate (BDCPP)) 188119 -OEChem-10101915113D 26 25 0 0 0 0 0 0 0999 V2000 -2.1513 -1.8202 1.8379 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 2.6158 0.0809 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 -1.8834 -0.1237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 2.9105 0.3417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 -0.4282 -0.9736 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 0.3412 -0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4047 0.3716 -0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -0.0205 -2.5029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -1.9093 -0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -0.0129 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.3184 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -1.4858 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.9236 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -1.1428 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1757 1.2220 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7456 0.1002 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 0.6869 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 -2.1787 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 -1.7567 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 0.6767 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 0.9042 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3696 -1.7858 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -1.1776 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 1.2061 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 0.9431 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 -0.5047 -2.9774 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 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 26 1 0 0 0 0 10 12 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 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188119 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 110 125 83 87 77 81 67 9 100 102 18 109 43 82 106 124 57 16 44 96 92 108 15 60 63 55 113 91 68 25 90 56 123 45 80 26 101 84 115 65 120 54 116 17 107 112 46 126 32 50 35 89 49 129 6 97 27 99 64 72 93 58 98 4 59 48 127 71 53 21 85 34 79 88 95 119 69 73 24 75 20 39 36 118 19 86 38 114 52 11 76 122 37 51 1 7 42 62 78 28 61 47 70 14 111 117 66 104 13 31 105 128 30 94 40 130 29 10 74 23 41 103 3 8 22 33 12 5 131 121 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.29 10 0.28 11 0.28 12 0.29 13 0.29 14 0.29 15 0.29 2 -0.29 26 0.5 3 -0.29 4 -0.29 5 1.51 6 -0.55 7 -0.55 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 8 acceptor 1 9 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0002DED700000002 > <PUBCHEM_MMFF94_ENERGY> 8.6879 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.159 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18191585456922706928 12251169 10 18335136462458021105 12500047 106 18188491259529995187 12633257 1 18115859703126351074 14178342 30 17531248404323165699 14289901 80 18269270330007331418 14648413 74 18412546479210764930 15375462 6 18267866257874344833 15775835 57 17560795567305817345 16945 1 18194387901598051607 201361 129 18339921627683832864 20344682 10 17757559924763978875 20361792 2 15285357340392737359 22169311 14 18336266747389387923 22959321 28 18125160686702846384 23419403 2 15879245669745265603 23532345 11 18040438827826367363 5845 1 16370995334612474335 81228 2 15069998110830954517 > <PUBCHEM_SHAPE_MULTIPOLES> 296.54 6.3 2.91 1.47 0.24 1.55 -0.46 1.63 1.76 0.47 0.67 -0.31 -0.49 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 512.34 > <PUBCHEM_SHAPE_VOLUME> 200.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description	Main metabolite of organophosphate flame retardant tris(1,3-dichloro-2-propyl) phosphate (TDCPP).
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Alkyl phosphates > Dialkyl phosphates
CAS number	72236-72-7
PubChem ID	188119
ChEBI ID
FooDB ID
HMDB ID

Chemical data

MolDBi data

IUPAC Name	bis[(1,3-dichloropropan-2-yl)oxy]phosphinic acid
Traditional IUPAC Name	bis[(1,3-dichloropropan-2-yl)oxy]phosphinic acid
Formula	C6H11Cl4O4P
InChI	InChI=1S/C6H11Cl4O4P/c7-1-5(2-8)13-15(11,12)14-6(3-9)4-10/h5-6H,1-4H2,(H,11,12)
InChI Key	NNKRUBFJSSBFSS-UHFFFAOYSA-N
Molecular weight	319.92
Exact mass	317.9149066
SMILES	OP(=O)(OC(CCl)CCl)OC(CCl)CCl

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as dialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly two alkyl chain.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Sub Class	Phosphate esters
Direct Parent	Dialkyl phosphates
Alternative Parents	Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides

Publications with bis(1,3-Dichloro-2-propyl) phosphate (BDCPP)

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 bis(1,3-Dichloro-2-propyl) phosphate (BDCPP) 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 bis(1,3-Dichloro-2-propyl) phosphate (BDCPP) 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 bis(1,3-Dichloro-2-propyl) phosphate (BDCPP) 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 bis(1,3-Dichloro-2-propyl) phosphate (BDCPP) 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 bis(1,3-Dichloro-2-propyl) phosphate (BDCPP) 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