[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane (CED0191127)

Record Information

Version

1.0

Creation Date

2026-08-22 14:11:29 UTC

Update Date

2026-08-22 14:11:29 UTC

SynCED ID

CED0191127

Secondary Accession Numbers

CHEM216306

Identification

Common Name

[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane

Class

Small Molecule

Description

[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. With an average molecular weight of 624.70 g/mol, [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane is a heavy molecule. Its chemical formula is C41H39P3. This compound has been found in or released from two recorded sources: building and construction ladders, and food, food processing and cookware specifically regarding the preparation of wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₁H₃₉P₃

Average Molecular Mass

624.700 g/mol

Monoisotopic Mass

624.226 g/mol

CAS Registry Number

22031-12-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C41H39P3/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40/h2-31H,32-34H2,1H3

InChI Key

BARUNXKDFNLHEV-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
785.0 Log mg/kg [440:1400]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000498	Ladders?Ladders, commonly used in various construction and maintenance activities, can become a source of synthetic chemical contamination due to the materials and coatings applied during their manufacture and use.	Building & Construction	Not Available
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	Not Available
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	Not Available
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	Not Available

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	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.258 Low confidence Statistical Significance 0.0262 Supporting Reference Compounds 63 E-value 204.276
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.258 Low confidence Statistical Significance 0.0752 Supporting Reference Compounds 203 E-value 585.27
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.258 Low confidence Statistical Significance 0.28 Supporting Reference Compounds 451 E-value 2179.78
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.258 Low confidence Statistical Significance 0.17 Supporting Reference Compounds 297 E-value 1323.44
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.24 Low confidence Statistical Significance 0.2305 Supporting Reference Compounds 332 E-value 1794.27
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.241 Low confidence Statistical Significance 0.5438 Supporting Reference Compounds 955 E-value 4233.6
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.258 Low confidence Statistical Significance 0.2909 Supporting Reference Compounds 380 E-value 2264.79
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.24 Low confidence Statistical Significance 0.2841 Supporting Reference Compounds 372 E-value 2211.85
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.24 Low confidence Statistical Significance 0.3414 Supporting Reference Compounds 472 E-value 2657.46
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.256 Low confidence Statistical Significance 0.8388 Supporting Reference Compounds 1538 E-value 6530.38
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.258 Low confidence Statistical Significance 0.0232 Supporting Reference Compounds 68 E-value 180.61
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.258 Low confidence Statistical Significance 0.4734 Supporting Reference Compounds 593 E-value 3685.46
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y8	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.258 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 18 E-value 90.3051
Click to view 3D structure	Cytochrome P450 2A5	P20852	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.258 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 11 E-value 37.5233
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.242 Low confidence Statistical Significance 0.5242 Supporting Reference Compounds 562 E-value 4081.17
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.229 Low confidence Statistical Significance 0.6048 Supporting Reference Compounds 686 E-value 4708.24
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.235 Low confidence Statistical Significance 0.3549 Supporting Reference Compounds 407 E-value 2762.95
Click to view 3D structure	Aldehyde dehydrogenase 1A1	P51647	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 9.20e-04 Supporting Reference Compounds 1 E-value 7.16213
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q4QKG6	Haemophilus influenzae (strain 86-028NP)	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.233 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 2 E-value 42.5835
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.238 Low confidence Statistical Significance 0.8858 Supporting Reference Compounds 1498 E-value 6896.12
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.229 Low confidence Statistical Significance 0.3811 Supporting Reference Compounds 315 E-value 2967.22
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.229 Low confidence Statistical Significance 0.6855 Supporting Reference Compounds 823 E-value 5336.56
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.233 Low confidence Statistical Significance 0.5377 Supporting Reference Compounds 385 E-value 4186.34
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.233 Low confidence Statistical Significance 0.5239 Supporting Reference Compounds 373 E-value 4078.68
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.233 Low confidence Statistical Significance 0.4633 Supporting Reference Compounds 310 E-value 3606.6