Tris(dichloropropyl)phosphate (CED0020820)

Record Information

Version

1.0

Creation Date

2016-06-03 11:35:23 UTC

Update Date

2026-08-25 12:56:56 UTC

Accession Number

CHEM044029

Identification

Common Name

Tris(dichloropropyl)phosphate

Class

Small Molecule

Description

Tris(dichloropropyl)phosphate (C9H15Cl6O4P) is an organic compound with an average molecular weight of 430.89 g/mol. Tris(dichloropropyl)phosphate belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. Industrially, the compound is utilized as a flame retardant. The substance has been identified in eight recorded sources. These include household cleaning and consumer products such as tobacco smoke filters, as well as building and construction materials like tents or canopies. It is also found in drinking water and water supply systems, and within indoor air, dust, and atmospheric transport. Additionally, it is associated with electrical and electronic equipment, specifically electric switches, electrodes, emergency protective devices, fixed capacitors, and their manufacture. Recorded exposure routes for this compound include oral and inhalation pathways.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tris(2,3-dichloropropyl) phosphoric acid	Generator
Tris(2,3-dichloropropyl)phosphate	MeSH

Chemical Formula

C₉H₁₅Cl₆O₄P

Average Molecular Mass

430.890 g/mol

Monoisotopic Mass

427.884 g/mol

CAS Registry Number

78-43-3

IUPAC Name

tris(2,3-dichloropropyl) phosphate

Traditional Name

tris(2,3-dichloropropyl) phosphate

SMILES

ClCC(Cl)COP(=O)(OCC(Cl)CCl)OCC(Cl)CCl

InChI Identifier

InChI=1S/C9H15Cl6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2

InChI Key

JZZBTMVTLBHJHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Trialkyl phosphates

Alternative Parents

Substituents

Trialkyl phosphate
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.039 g/L	ALOGPS
logP	3.62	ALOGPS
logP	4.28	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-9.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	83.17 m³·mol⁻¹	ChemAxon
Polarizability	35.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1504900000-90fe48794f5eafdb06eb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1902200000-e18560b535682825868b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-9500000000-9faa2d0745ac342b5888	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00pi-7049800000-bb66a11dabd9a1654f55	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-1189000000-e8440a61ae6d579273b3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0290000000-45e94aba8a1caaa28f98	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
174.0	Log mg/kg	[100:310]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Ribose-5-phosphate isomerase B	P9WKD7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	1.71268
Click to view 3D structure	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	2.56902
Click to view 3D structure	6-phosphogluconolactonase	Q9GRG6	Trypanosoma brucei	Predicted (SEA)	1.79053
Click to view 3D structure	Fructose-bisphosphate aldolase A	P00883	Oryctolagus cuniculus	Predicted (SEA)	1.01204
Click to view 3D structure	Fructose-bisphosphate aldolase, glycosomal	P07752	Trypanosoma brucei brucei	Predicted (SEA)	1.08989
Click to view 3D structure	Arabinose 5-phosphate isomerase KdsD	Q5NGP7	Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)	Predicted (SEA)	1.40129
Click to view 3D structure	Glucose-6-phosphate isomerase	Q9N1E2	Oryctolagus cuniculus	Predicted (SEA)	1.86838
Click to view 3D structure	Triosephosphate isomerase	P00939	Oryctolagus cuniculus	Predicted (SEA)	1.55698
Click to view 3D structure	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	O67625	Aquifex aeolicus (strain VF5)	Predicted (SEA)	3.03612
Click to view 3D structure	6-phosphogluconate dehydrogenase, decarboxylating, putative	P31072	Trypanosoma brucei	Predicted (SEA)	3.03612
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	20.0072
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	21.8756
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	1404.48
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	3583.01
Click to view 3D structure	Glutamine synthetase, chloroplastic	P25462	Zea mays	Predicted (SEA)	111.091
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	3331.79
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	73.1783
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	3726.88
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	4676.56
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	1829.85
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	3851.36
Click to view 3D structure	6-phosphogluconate dehydrogenase, decarboxylating	P00349	Ovis aries	Predicted (SEA)	21.5642
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	63.9142
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	4307.32
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	5924.17