Zinc, bis[O-(2-ethylhexyl) O-(2-methylpropyl) phosphorodithioato-.kappa.S,.kappa.S']-, (T-4)- (CED0165559)

Record Information

Version

1.0

Creation Date

2016-05-19 03:37:53 UTC

Update Date

2026-08-27 22:02:35 UTC

SynCED ID

CED0165559

Secondary Accession Numbers

CHEM011382

Identification

Common Name

Zinc, bis[O-(2-ethylhexyl) O-(2-methylpropyl) phosphorodithioato-.kappa.S,.kappa.S']-, (T-4)-

Class

Small Molecule

Description

Zinc, bis[O-(2-ethylhexyl) O-(2-methylpropyl) 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. This compound has the chemical formula C12H27O2PS2 and an average molecular weight of 298.44 g/mol. It is found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₇O₂PS₂

Average Molecular Mass

298.440 g/mol

Monoisotopic Mass

298.119 g/mol

CAS Registry Number

26566-95-0

IUPAC Name

O-2-ethylhexyl O-2-methylpropyl sulfanylphosphonothioate

Traditional Name

O-2-ethylhexyl O-2-methylpropyl sulfanylphosphonothioate

SMILES

CCCCC(CC)COP(S)(=S)OCC(C)C

InChI Identifier

InChI=1S/C12H27O2PS2/c1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4/h11-12H,5-10H2,1-4H3,(H,16,17)

InChI Key

MMNHBJSAJAQAQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphorodithioic acid o,o-diesters. These are organooxygen compounds that contain a phosphorodithioic acid, which is O,O-disubstituted by an organyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Phosphorodithioic acid O,O-diesters

Alternative Parents

Substituents

Phosphorodithioic acid o,o-diester
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	0.0006 g/L	ALOGPS
logP	5.43	ALOGPS
logP	5.64	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.49 m³·mol⁻¹	ChemAxon
Polarizability	33.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kb-2190000000-4f3ed4d38a2f8d782ddb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9400000000-8f091018d759e4df6703	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-fec0cad433555de98647	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001m-0980000000-371ddcb59d34d87343ff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-5930000000-2c76aa71b67e9b61f089	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1900000000-0ebc43e4d478f8d20f7e	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	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	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.277 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 30 E-value 15.8034
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.277 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 21 E-value 21.7199
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.277 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 31 E-value 46.1646
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.269 Low confidence Statistical Significance 0.0092 Supporting Reference Compounds 40 E-value 71.9327
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.277 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 3 E-value 9.03051
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.277 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 9 E-value 19.5402
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.2825
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.277 Low confidence Statistical Significance 0.0173 Supporting Reference Compounds 12 E-value 134.913
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.192 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 1 E-value 46.476
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 1 E-value 35.4992
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.184 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 14.0129
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.013 Supporting Reference Compounds 1 E-value 101.515
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 1 E-value 56.285
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.184 Low confidence Statistical Significance 0.0139 Supporting Reference Compounds 21 E-value 108.133
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.2 Low confidence Statistical Significance 0.6717 Supporting Reference Compounds 167 E-value 5229.29
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.222 Low confidence Statistical Significance 0.3547 Supporting Reference Compounds 46 E-value 2761.62
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.194 Low confidence Statistical Significance 0.6265 Supporting Reference Compounds 129 E-value 4877.33
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.19 Low confidence Statistical Significance 0.0219 Supporting Reference Compounds 10 E-value 170.334
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.222 Low confidence Statistical Significance 0.2803 Supporting Reference Compounds 42 E-value 2182.11
Click to view 3D structure	Diacylglycerol acyltransferase/mycolyltransferase Ag85C	P9WQN9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.172 Low confidence Statistical Significance 0.0209 Supporting Reference Compounds 1 E-value 163.016
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 0.172 Applicability Domain 0.205 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 2 E-value 23.8219
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.222 Low confidence Statistical Significance 0.5061 Supporting Reference Compounds 83 E-value 3940.26
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.184 Low confidence Statistical Significance 0.0061 Supporting Reference Compounds 7 E-value 47.6437
Click to view 3D structure	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.184 Low confidence Statistical Significance 0.0056 Supporting Reference Compounds 7 E-value 43.5177
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.2 Low confidence Statistical Significance 0.7894 Supporting Reference Compounds 126 E-value 6145.34