ContaminantDB: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4,4-dibutyl-10-ethyl-7-oxo-, 2-ethylhexyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:08 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009152

Identification

Common Name

8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4,4-dibutyl-10-ethyl-7-oxo-, 2-ethylhexyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₅₆O₄S₂Sn

Average Molecular Mass

639.580 g/mol

Monoisotopic Mass

640.264 g/mol

CAS Registry Number

10584-98-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Sn++].[CH2]CCC.[CH2]CCC.CCCCC(CC)COC(=O)C[S-].CCCCC(CC)COC(=O)C[S-]

InChI Identifier

InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-9(4-2)7-12-10(11)8-13;2*1-3-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2

InChI Key

PRIUALOJYOZZOJ-UHFFFAOYSA-L

Chemical Taxonomy

Description

This compound 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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.0037 g/L	ALOGPS
logP	7.11	ALOGPS
logP	3.17	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	58.13 m³·mol⁻¹	ChemAxon
Polarizability	23.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-2f20c08e04003a84ec15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-2f20c08e04003a84ec15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000009000-2f20c08e04003a84ec15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000009000-f90c773b54d8978a336b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000009000-f90c773b54d8978a336b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000009000-f90c773b54d8978a336b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9571022

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4,4-dibutyl-10-ethyl-7-oxo-, 2-ethylhexyl ester (CHEM009152)

Structure for CHEM009152: 8-Oxa-3,5-dithia-4-stannatetradecanoic acid, 4,4-dibutyl-10-ethyl-7-oxo-, 2-ethylhexyl ester