ContaminantDB: Butylate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (6)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:38 UTC

Update Date

2016-11-09 01:09:08 UTC

Accession Number

CHEM003441

Identification

Common Name

Butylate

Class

Small Molecule

Description

Butylate is one of the pesticide compounds considered by the US EPA to have the greatest potential for leaching into groundwater (9). Butylate is only slightly soluble in water (46 micrograms/ml). It degrades fairly rapidly with a soil half life of 3 to 10 weeks in moist soils under aerobic conditions. The major routes of exposure to butylate are through the skin and by inhalation. Butylate is a thiocarbamate, a class of chemicals known for their tendency to irritate the skin and the mucous membranes of the respiratory tract. It may cause symptoms of scratchy throat, sneezing, and coughing when large amounts of dusts or spray are inhaled (4,7). Slight eye irritation can be caused by butylate, potentially leading to permanent eye damage [7,22]. Skin irritation was observed in rabbits topically exposed to 2000 mg of technical butylate (85.71% pure) for 24 hours.

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Ether
Lachrymator
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sutan	Kegg
S-Ethyl N,N-diisobutylthiocarbamate	Kegg
S-Ethyl N,N-diisobutylthiocarbamic acid	Generator
Butylic acid	Generator

Chemical Formula

C₁₁H₂₃NOS

Average Molecular Mass

217.371 g/mol

Monoisotopic Mass

217.150 g/mol

CAS Registry Number

2008-41-5

IUPAC Name

N,N-bis(2-methylpropyl)(ethylsulfanyl)formamide

Traditional Name

sutan

SMILES

CCSC(=O)N(CC(C)C)CC(C)C

InChI Identifier

InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3

InChI Key

BMTAFVWTTFSTOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiocarbonyl compounds

Sub Class

Thiocarbamic acid derivatives

Direct Parent

Thiocarbamic acid derivatives

Alternative Parents

Substituents

Thiocarbamic acid derivative
Carbonic acid derivative
Sulfenyl compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary amine (CHEBI:34594 )
a small molecule (N-BUTYLATE )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane
Microsome
Nuclear Membrane
Nucleolus

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Cell cycle	Not Available	map04110

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.53	ChemAxon
logS	-3.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.46 m³·mol⁻¹	ChemAxon
Polarizability	26.21 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	splash10-0a6u-9400000000-d1d1f8a6c8bfa173c16a	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	splash10-066r-9480000000-2ac96ac9b16bf3838896	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9410000000-23fd72c1bbe4a577f140	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-76a51ccaa93b3863b2cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gbi-4970000000-503dcc3ffb6894937bf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h00-6910000000-2356c5cedd154cbf50a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9400000000-6015564e4a5bb9efc668	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-07vi-1940000000-c7d6318d68b460f4ee68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0r0r-4910000000-eedd0a5a6e716cdf099e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9200000000-faa172c764f5a456d330	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0920000000-32b018094f595c34e860	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-4910000000-7f07f9ae7887740ca441	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9200000000-8ad0c6f929f8756649c1	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9400000000-172256c4a90240178455	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

This is a man-made compound that is used as a pesticide.

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

C14323

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Butylate (CHEM003441)

Structure for CHEM003441: Butylate