Dibutyl Phenyl phosphate (CED0009296)

Record Information

Version

1.0

Creation Date

2016-05-19 03:35:09 UTC

Update Date

2026-08-19 07:37:30 UTC

SynCED ID

CED0009296

Secondary Accession Numbers

CHEM011239

Identification

Common Name

Dibutyl Phenyl phosphate

Class

Small Molecule

Description

Dibutyl Phenyl phosphate (C14H23O4P) is an organic compound with an average molecular weight of 286.31 g/mol. Dibutyl Phenyl phosphate belongs to the phenoxy compounds, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified as part of the benzenoids superclass. The compound is found in or released from five recorded sources, including household cleaning and consumer products such as soap detergents, and food, food processing and cookware specifically regarding food contact materials. Additionally, it is associated with building and construction materials for roofs, as well as electrical and electronic equipment including antennas and selectors. Recorded exposure routes for this substance include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DIBUTYL phenyl phosphoric acid	Generator
Dibutylphenylphosphate	MeSH
Dibutyl phenylphosphate	MeSH

Chemical Formula

C₁₄H₂₃O₄P

Average Molecular Mass

286.308 g/mol

Monoisotopic Mass

286.133 g/mol

CAS Registry Number

2528-36-1

IUPAC Name

dibutyl phenyl phosphate

Traditional Name

dibutyl phenyl phosphate

SMILES

CCCCOP(=O)(OCCCC)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C14H23O4P/c1-3-5-12-16-19(15,17-13-6-4-2)18-14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3

InChI Key

YICSVBJRVMLQNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Dialkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

inhibitor (PMC6851450 , PMC6851450 )?

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	0.71 g/L	ALOGPS
logP	3.74	ALOGPS
logP	4.42	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-9.2	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	10	ChemAxon
Refractivity	75.62 m³·mol⁻¹	ChemAxon
Polarizability	30.81 Å³	ChemAxon
Number of Rings	1	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	splash10-0a4r-9070000000-e18cc45f9c3bbc5c14f1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-c0fa72afbe0a7a2741d2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-a949066e4747886e02fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0890000000-ee85813bb0904e36f7ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0i2i-3960000000-d8ef7803950b2479a100	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0umi-1900000000-bd8d93e6d86b029181bf	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2023.0 Log mg/kg [1100:3600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000499	Roofs?Roofs can be a significant source of synthetic chemical contamination due to the materials used in their construction and maintenance.	Building & Construction	PubChem
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000532	Selectors?Selectors are components used in various electronic devices to control the flow of electrical signals.	Electrical & Electronic Equipment	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs02608	Cabin Air	Air, dust & atmospheric transport	PMC10186727

Pathways

0 pathwaysPathway Source: PathBank

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	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.4 Applicability Domain 0.4 Statistical Significance 5.50e-04 Supporting Reference Compounds 1 E-value 4.28171
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.45 Statistical Significance 0.0272 Supporting Reference Compounds 472 E-value 211.516
Click to view 3D structure	Diacylglycerol acyltransferase/mycolyltransferase Ag85C	P9WQN9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.32 Statistical Significance 1.60e-04 Supporting Reference Compounds 1 E-value 1.24559
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.357 Statistical Significance 0.044 Supporting Reference Compounds 825 E-value 342.926
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.45 Statistical Significance 0.0035 Supporting Reference Compounds 46 E-value 26.9358
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.45 Statistical Significance 0.0023 Supporting Reference Compounds 42 E-value 17.7496
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.45 Statistical Significance 0.0019 Supporting Reference Compounds 34 E-value 14.8692
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.45 Statistical Significance 0.0273 Supporting Reference Compounds 407 E-value 212.762
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.357 Statistical Significance 0.0517 Supporting Reference Compounds 793 E-value 402.325
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.357 Statistical Significance 0.0074 Supporting Reference Compounds 127 E-value 57.3749
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.45 Statistical Significance 0.0064 Supporting Reference Compounds 70 E-value 50.2127
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 0.0046 Supporting Reference Compounds 1 E-value 35.8106
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.45 Statistical Significance 0.0459 Supporting Reference Compounds 406 E-value 357.406
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.294 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.7255
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.378 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.326 Statistical Significance 0.0472 Supporting Reference Compounds 372 E-value 367.838
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.328 Statistical Significance 0.0544 Supporting Reference Compounds 292 E-value 423.655
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.375 Statistical Significance 0.0217 Supporting Reference Compounds 127 E-value 169.322
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.45 Statistical Significance 0.0124 Supporting Reference Compounds 58 E-value 96.3773
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.325 Statistical Significance 0.1721 Supporting Reference Compounds 1130 E-value 1340.02
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.325 Statistical Significance 0.2106 Supporting Reference Compounds 1245 E-value 1639.89
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.326 Statistical Significance 0.0478 Supporting Reference Compounds 332 E-value 372.353
Click to view 3D structure	Cytosolic phospholipase A2 beta	P0C869	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.356 Statistical Significance 9.00e-04 Supporting Reference Compounds 4 E-value 7.00643
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.375 Statistical Significance 0.0338 Supporting Reference Compounds 192 E-value 263.364
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.45 Statistical Significance 0.0427 Supporting Reference Compounds 234 E-value 332.338