ContaminantDB: Terbufos

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:47:01 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004491

Identification

Common Name

Terbufos

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Counter	ChEBI
Phosphorodithioic acid S-((tert-butylthio)methyl) O,O-diethyl ester	ChEBI
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphate	ChEBI
S-t-Butylthio-methyl-O,O-diethyl phosphorodithioate	ChEBI
Phosphorodithioate S-((tert-butylthio)methyl) O,O-diethyl ester	Generator
S-[(Tert-butylsulfanyl)methyl] O,O-diethyl dithiophosphoric acid	Generator
S-[(Tert-butylsulphanyl)methyl] O,O-diethyl dithiophosphate	Generator
S-[(Tert-butylsulphanyl)methyl] O,O-diethyl dithiophosphoric acid	Generator
S-t-Butylthio-methyl-O,O-diethyl phosphorodithioic acid	Generator
O,O-Diethyl S((tert-butylthio)methyl)phosphorodithioate	MeSH

Chemical Formula

C₉H₂₁O₂PS₃

Average Molecular Mass

288.420 g/mol

Monoisotopic Mass

288.044 g/mol

CAS Registry Number

13071-79-9

IUPAC Name

O,O-diethyl {[(tert-butylsulfanyl)methyl]sulfanyl}phosphonothioate

Traditional Name

terbufos

SMILES

CCOP(=S)(OCC)SCSC(C)(C)C

InChI Identifier

InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

InChI Key

XLNZEKHULJKQBA-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
Dialkylthioether
Sulfenyl compound
Thioether
Organothiophosphorus compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:38960 )
organothiophosphate insecticide (CHEBI:38960 )
Organophosphorus insecticides (C18693 )
a small molecule (CPD-12806 )

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	0.0042 g/L	ALOGPS
logP	4.61	ALOGPS
logP	3.65	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.11 m³·mol⁻¹	ChemAxon
Polarizability	31.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9540000000-bed061fbcc6fce9856e6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3940000000-41f35f0ce20b417326b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zir-5970000000-ee2a2fd37e509db4724f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9200000000-2e2d547c9356cdd7b70e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0k9l-0390000000-2f02644631c30813c862	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9560000000-f00ab0a7cd3d10f86713	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ei-3980000000-a6966ef4e5d896ed8387	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-053r-9540000000-150f2e73daddf0188fe8	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

HMDB0258828

FooDB ID

FDB001062

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

Cellulase

Chemspider ID

23912

ChEBI ID

38960

PubChem Compound ID

Not Available

Kegg Compound ID

C18693

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Terbufos (CHEM004491)

Structure for CHEM004491: Terbufos