Advastab 17 mok (CED0176856)

Record Information

Version

1.0

Creation Date

2016-05-19 03:21:31 UTC

Update Date

2026-08-26 16:48:00 UTC

Accession Number

CHEM010382

Identification

Common Name

Advastab 17 mok

Class

Small Molecule

Description

Advastab 17 mok (C36H72O4S2Sn) is an industrial heat stabilizer. Advastab 17 mok belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 751.79 g/mol, Advastab 17 mok is a heavy molecule. This compound has been recorded in drinking water and water supply sources, with oral exposure identified as a recorded route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dioctyltin isooctylthioglycolic acid	Generator
2-Ethylhexyl 10-ethyl-4,4-dioctyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate, 14ci	HMDB
Advastab 17 mok	HMDB
Advastab 17mol	HMDB
Bis(2-ethylhexyl thioglycolato)dioctyltin	HMDB
Bis(2-ethylhexyl) ((dioctylstannylene)dithio)diacetate	HMDB
Di-(N-octyl)tin S,s'-bis(isooctylmercaptoacetate)	HMDB
Di-N-octyltin bis(2-ethylhexyl mercaptoacetate)	HMDB
Di-N-octyltin-2-ethylhexyl-dimercaptoethanoate	HMDB
Di-N-octyltin-dithioglycolic acid 2-ethylhexyl ester	HMDB
Dioctyltin bis(2-ethylhexyl thioglycolate)	HMDB
Dioctyltin bis(2-ethylhexylmercaptoacetate)	HMDB
Dioctyltin bis(isooctylmercaptoacetate)	HMDB
Dioctyltin S,s'-bis(2-ethylhexylthioglycolate)	HMDB
Dioctyltinbis(2-ethylhexyl mercaptoacetate)	HMDB
Tin, bis(mercaptoacetate)dioctyl-, bis(2-ethylhexyl) ester	HMDB
Tin, dioctyl-, bis(2-ethylhexylthioglycolate)	HMDB
Irgastab 17 mok	HMDB
Di-N-octyltin-2-ethyl-N-hexyldithioglycollate	HMDB

Chemical Formula

C₃₆H₇₂O₄S₂Sn

Average Molecular Mass

751.790 g/mol

Monoisotopic Mass

752.389 g/mol

CAS Registry Number

15571-58-1

IUPAC Name

2-ethylhexyl 2-{[({2-[(2-ethylhexyl)oxy]-2-oxoethyl}sulfanyl)dioctylstannyl]sulfanyl}acetate

Traditional Name

advastab 17 mok

SMILES

CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCC(CC)CCCC)SCC(=O)OCC(CC)CCCC

InChI Identifier

InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2

InChI Key

VXGIVDFKZKMKQO-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Dialkyltin salt
Sulfenyl compound
Organic metal salt
Dialkyltin
Carbonyl group
Organic salt
Organosulfur compound
Organooxygen compound
Organometallic compound
Organic post-transition metal moeity
Organic oxide
Organic tin salt
Organic oxygen compound
Hydrocarbon derivative
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	1.1e-05 g/L	ALOGPS
logP	9.95	ALOGPS
logP	14.68	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	189.26 m³·mol⁻¹	ChemAxon
Polarizability	83.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03di-5910022000-b0ee892ca2b6c7a69e68	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000900-129f983a714577251046	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000900-129f983a714577251046	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000900-129f983a714577251046	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000900-ec3fa416b91ab37c466a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000900-ec3fa416b91ab37c466a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000000900-ec3fa416b91ab37c466a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udj-0000041900-450b073a47d567b2d391	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052b-9300041000-5478f8695a0220a807fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0900-9700000000-c5f6d88b8a853fe6b740	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000040900-63382b63f1b58bf0cff7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0208290100-6afde1847263bcb57dda	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-2400629100-b7a74cd75ce793596e25	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

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	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	Autotaxin	Q13822	Humans	Predicted (SEA)	9.18621
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	7.55137
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	6.15009
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	5.52729
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	3.65891
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)	4.82665
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	7.55137
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	2.17978
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	18.7617
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	256.28
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	11.5995
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	6.92858
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	4.67095
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	480.797
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	82.8316
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	21.8756
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	4.9045
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	7.47353
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	7.08428
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	598.972
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	451.603
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	10.7432