ContaminantDB: Zinc, bis(O,O-diisooctyl 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 03:40:40 UTC

Update Date

2016-11-09 01:14:24 UTC

Accession Number

CHEM011551

Identification

Common Name

Zinc, bis(O,O-diisooctyl phosphorodithioato-.kappa.S,.kappa.S')-

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

Value	Source
Sulfanidylphosphonothioic acid	Generator
Sulphanidylphosphonothioate	Generator
Sulphanidylphosphonothioic acid	Generator
Zinc dithiophosphate	MeSH
Phosphorodithioate	MeSH
Phosphorodithioic acid	MeSH, Generator
Phosphorodithioic acid, zinc salt (2:1)	MeSH
Dithiophosphoric acid	MeSH
Phosphorodithioic acid, zinc salt	MeSH

Chemical Formula

O₂PS₂

Average Molecular Mass

127.090 g/mol

Monoisotopic Mass

126.909 g/mol

CAS Registry Number

28629-66-5

IUPAC Name

sulfanidylphosphonothioate

Traditional Name

sulfanidylphosphonothioate

SMILES

[O-]P([O-])([S-])=S

InChI Identifier

InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)/p-3

InChI Key

NAGJZTKCGNOGPW-UHFFFAOYSA-K

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Other non-metal organides

Sub Class

Other non-metal oxides

Direct Parent

Other non-metal oxides

Alternative Parents

Inorganic oxides

Substituents

Other non-metal oxide
Inorganic oxide

Molecular Framework

Not Available

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
logP	0.62	ChemAxon
pKa (Strongest Acidic)	1.36	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	27.27 m³·mol⁻¹	ChemAxon
Polarizability	9.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-004i-2900000000-f00dc1b598cd808e3843	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-293918e604b74360df92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01pk-9400000000-fb219f865472d33c4dfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-4e453d37be07e61f5b54	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0032-9500000000-beeed9ed6241c5f9f92c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-5900000000-5639a34ecebc14ba91f9	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

Not Available

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-diisooctyl phosphorodithioato-.kappa.S,.kappa.S')- (CHEM011551)

Structure for CHEM011551: Zinc, bis(O,O-diisooctyl phosphorodithioato-.kappa.S,.kappa.S')-