ContaminantDB: Phosphorodithioic acid, mixed O,O-bis(sec-Bu and isooctyl) esters

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:05:10 UTC

Update Date

2016-11-09 01:14:00 UTC

Accession Number

CHEM009451

Identification

Common Name

Phosphorodithioic acid, mixed O,O-bis(sec-Bu and isooctyl) esters

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O-Butan-2-yl O-6-methylheptyl sulfanylphosphonothioic acid	Generator
O-Butan-2-yl O-6-methylheptyl sulphanylphosphonothioate	Generator
O-Butan-2-yl O-6-methylheptyl sulphanylphosphonothioic acid	Generator
Phosphorodithioate, mixed O,O-bis(sec-bu and isooctyl) esters	Generator

Chemical Formula

C₁₂H₂₇O₂PS₂

Average Molecular Mass

298.440 g/mol

Monoisotopic Mass

298.119 g/mol

CAS Registry Number

113706-14-2

IUPAC Name

O-butan-2-yl O-6-methylheptyl sulfanylphosphonothioate

Traditional Name

O-6-methylheptyl O-sec-butyl sulfanylphosphonothioate

SMILES

CCC(C)OP(S)(=S)OCCCCCC(C)C

InChI Identifier

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

InChI Key

LPEQNMKNSKSCGZ-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

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	0.00053 g/L	ALOGPS
logP	5.28	ALOGPS
logP	5.61	ChemAxon
logS	-5.8	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	81.52 m³·mol⁻¹	ChemAxon
Polarizability	33.8 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-2190000000-db2fcf0d16146768612e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-68ce972db3003c1f2a68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-7a59f068ad1a16e9bac6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01pk-2980000000-34fb5676a3d952529187	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03e9-4930000000-e3e785e6518dd4c61927	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03fr-1900000000-b11178916a8a8144cf68	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

86136

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

Phosphorodithioic acid, mixed O,O-bis(sec-Bu and isooctyl) esters (CHEM009451)

Structure for CHEM009451: Phosphorodithioic acid, mixed O,O-bis(sec-Bu and isooctyl) esters