ContaminantDB: Zinc, bis[O,O-bis(dodecylphenyl) phosphorodithioato-.kappa.S,.kappa.S']-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:00:43 UTC

Update Date

2016-11-09 01:14:38 UTC

Accession Number

CHEM012717

Identification

Common Name

Zinc, bis[O,O-bis(dodecylphenyl) phosphorodithioato-.kappa.S,.kappa.S']-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bis(dodecylphenyl) hydrogen dithiophosphoric acid	Generator

Chemical Formula

C₃₆H₅₉O₂PS₂

Average Molecular Mass

618.960 g/mol

Monoisotopic Mass

618.369 g/mol

CAS Registry Number

54261-67-5

IUPAC Name

O,O-bis(4-dodecylphenyl) sulfanylphosphonothioate

Traditional Name

O,O-bis(4-dodecylphenyl) sulfanylphosphonothioate

SMILES

CCCCCCCCCCCCC1=CC=C(OP(S)(=S)OC2=CC=C(CCCCCCCCCCCC)C=C2)C=C1

InChI Identifier

InChI=1S/C36H59O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-39(40,41)38-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3,(H,40,41)

InChI Key

KIHVMOUITFPOEI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxy compounds. These are aromatic compounds contaning a phenoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenoxy compounds

Direct Parent

Phenoxy compounds

Alternative Parents

Substituents

Phenoxy compound
Phosphorodithioic acid o,o-diester
Dithiophosphate o-ester
Organic dithiophosphate
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.4e-06 g/L	ALOGPS
logP	9.68	ALOGPS
logP	15.49	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Acidic)	1.31	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	26	ChemAxon
Refractivity	186.46 m³·mol⁻¹	ChemAxon
Polarizability	78.38 Å³	ChemAxon
Number of Rings	2	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	splash10-014i-1003039000-a5fdc55c584fbea65e0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-029t-4590343000-1941661eb268da155112	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r5-7910450000-5a698b6ccaf4480b220b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0021019000-9110e178505e7fa692d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lr-0091033000-dd77625175d49f913f18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03e9-6986000000-da18bd5e88c37b59fde9	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

121669

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

Zinc, bis[O,O-bis(dodecylphenyl) phosphorodithioato-.kappa.S,.kappa.S']- (CHEM012717)

Structure for CHEM012717: Zinc, bis[O,O-bis(dodecylphenyl) phosphorodithioato-.kappa.S,.kappa.S']-