Zinc, bis(O,O-dibutyl phosphorodithioato-.kappa.S,.kappa.S')-, (T-4)- (CED0135145)

Record Information

Version

1.0

Creation Date

2016-05-19 04:33:36 UTC

Update Date

2026-04-17 18:44:16 UTC

SynCED ID

CED0135145

Secondary Accession Numbers

CHEM014646

Identification

Common Name

Zinc, bis(O,O-dibutyl phosphorodithioato-.kappa.S,.kappa.S')-, (T-4)-

Class

Small Molecule

Description

Zinc, bis(O,O-dibutyl phosphorodithioato-.kappa.S,.kappa.S')-, (T-4)- belongs to the dithiophosphate o-esters, a subclass of organic dithiophosphoric acids and derivatives within the organic compounds. With an average molecular weight of 548.10 g/mol, Zinc, bis(O,O-dibutyl phosphorodithioato-.kappa.S,.kappa.S')-, (T-4)- is a heavy molecule. It has the chemical formula C16H36O4P2S4Zn. This compound is utilized as an industrial catalyst. It has been identified in two recorded sources, including discharge lamps found in electrical and electronic equipment and drinking water from water supplies. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₆H₃₆O₄P₂S₄Zn

Average Molecular Mass

Not Available

Monoisotopic Mass

546.026 g/mol

CAS Registry Number

6990-43-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCOP(=S)(OCCCC)[S-].CCCCOP(=S)(OCCCC)[S-].[Zn+2]

InChI Identifier

Not Available

InChI Key

MECFLMNXIXDIOF-UHFFFAOYSA-L

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
48.0 Log mg/kg [30:86]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
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	PubChem
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	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	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
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	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

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	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.464 Statistical Significance 8.60e-04 Supporting Reference Compounds 30 E-value 6.69503
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.464 Statistical Significance 0.001 Supporting Reference Compounds 21 E-value 7.86277
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 0.284 Applicability Domain 0.387 Statistical Significance 7.00e-05 Supporting Reference Compounds 2 E-value 0.544945
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.316 Statistical Significance 0.0042 Supporting Reference Compounds 31 E-value 32.7745
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	P9WNS3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.387 Statistical Significance 7.00e-05 Supporting Reference Compounds 2 E-value 0.544945
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 0.0224 Supporting Reference Compounds 1 E-value 174.071
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.316 Statistical Significance 0.0015 Supporting Reference Compounds 3 E-value 11.4438
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.628 Supporting Reference Compounds 825 E-value 4888.78
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.6053 Supporting Reference Compounds 793 E-value 4711.9
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.231 Low confidence Statistical Significance 0.0822 Supporting Reference Compounds 127 E-value 640.154
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.258 Low confidence Statistical Significance 0.2913 Supporting Reference Compounds 332 E-value 2267.59
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.244 Low confidence Statistical Significance 0.028 Supporting Reference Compounds 40 E-value 218.134
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 9.90e-04 Supporting Reference Compounds 1 E-value 7.70707
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.258 Low confidence Statistical Significance 0.3744 Supporting Reference Compounds 372 E-value 2914.52
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.25 Low confidence Statistical Significance 0.8886 Supporting Reference Compounds 1245 E-value 6917.6
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.239 Low confidence Statistical Significance 0.123 Supporting Reference Compounds 46 E-value 957.623
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.239 Low confidence Statistical Significance 0.0786 Supporting Reference Compounds 34 E-value 611.973
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.258 Low confidence Statistical Significance 0.4838 Supporting Reference Compounds 407 E-value 3766.11
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.316 Statistical Significance 0.0039 Supporting Reference Compounds 9 E-value 30.6726
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.242 Low confidence Statistical Significance 0.4148 Supporting Reference Compounds 242 E-value 3229.5
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.242 Low confidence Statistical Significance 0.3233 Supporting Reference Compounds 172 E-value 2516.63
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 14 E-value 42.2721
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0276 Supporting Reference Compounds 22 E-value 214.864
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.239 Low confidence Statistical Significance 0.0831 Supporting Reference Compounds 42 E-value 646.927
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.218 Low confidence Statistical Significance 0.03 Supporting Reference Compounds 11 E-value 233.548