ContaminantDB: Propanoic acid, 3-[[bis(1-methylethoxy)phosphinothioyl]thio]-, ethyl ester

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:35:42 UTC

Update Date

2016-11-09 01:15:04 UTC

Accession Number

CHEM014773

Identification

Common Name

Propanoic acid, 3-[[bis(1-methylethoxy)phosphinothioyl]thio]-, ethyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 3-{[bis(propan-2-yloxy)(sulfanylidene)--phosphanyl]sulfanyl}propanoic acid	Generator
Ethyl 3-{[bis(propan-2-yloxy)(sulphanylidene)--phosphanyl]sulphanyl}propanoate	Generator
Ethyl 3-{[bis(propan-2-yloxy)(sulphanylidene)--phosphanyl]sulphanyl}propanoic acid	Generator

Chemical Formula

C₁₁H₂₃O₄PS₂

Average Molecular Mass

314.390 g/mol

Monoisotopic Mass

314.078 g/mol

CAS Registry Number

71735-74-5

IUPAC Name

ethyl 3-{[bis(propan-2-yloxy)(sulfanylidene)-lambda5-phosphanyl]sulfanyl}propanoate

Traditional Name

ethyl 3-{[diisopropoxy(sulfanylidene)-lambda5-phosphanyl]sulfanyl}propanoate

SMILES

CCOC(=O)CCSP(=S)(OC(C)C)OC(C)C

InChI Identifier

InChI=1S/C11H23O4PS2/c1-6-13-11(12)7-8-18-16(17,14-9(2)3)15-10(4)5/h9-10H,6-8H2,1-5H3

InChI Key

PMWHATAFABINDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dithiophosphate o-esters. These are o-ester derivatives of dithiophosphates, with the general structure RSP(O)(O)=S (R = organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic dithiophosphoric acids and derivatives

Sub Class

Dithiophosphate O-esters

Direct Parent

Dithiophosphate O-esters

Alternative Parents

Substituents

Dithiophosphate o-ester
Dithiophosphate s-ester
Carboxylic acid ester
Sulfenyl compound
Organothiophosphorus compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
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	0.0065 g/L	ALOGPS
logP	3.8	ALOGPS
logP	3.26	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.23 m³·mol⁻¹	ChemAxon
Polarizability	32.73 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-000i-0930000000-32a12eb31e3ae11e839a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3190000000-aef87f6e893cfc83aaa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kdj-9200000000-9a9164e92f6745425873	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03fr-2393000000-e1739c470d677445c81c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02it-8891000000-c3a2180cb18379d7b828	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-11xs-2590000000-2bfa8baf42f298c026d4	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

155666

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

Propanoic acid, 3-[[bis(1-methylethoxy)phosphinothioyl]thio]-, ethyl ester (CHEM014773)

Structure for CHEM014773: Propanoic acid, 3-[[bis(1-methylethoxy)phosphinothioyl]thio]-, ethyl ester