ContaminantDB: Ethofumesate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (5)XML

Record Information

Version

1.0

Creation Date

2014-08-29 06:51:43 UTC

Update Date

2016-11-09 01:09:09 UTC

Accession Number

CHEM003462

Identification

Common Name

Ethofumesate

Class

Small Molecule

Description

Ethofumesate is a pre- and post-emergence herbicide for grasses and broad-leaved weed control in various crops.

Contaminant Sources

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

Contaminant Type

Herbicide
Organic Compound
Pesticide
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethofumesic acid	Generator
2-Ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate	MeSH

Chemical Formula

C₁₃H₁₈O₅S

Average Molecular Mass

286.344 g/mol

Monoisotopic Mass

286.087 g/mol

CAS Registry Number

26225-79-6

IUPAC Name

2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate

Traditional Name

ethofumesate

SMILES

CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C

InChI Identifier

InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3

InChI Key

IRCMYGHHKLLGHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Coumarans

Sub Class

Not Available

Direct Parent

Coumarans

Alternative Parents

Substituents

Coumaran
Benzenoid
Organosulfonic acid ester
Sulfonic acid ester
Methanesulfonate
Organic sulfonic acid or derivatives
Sulfonyl
Organosulfonic acid or derivatives
Acetal
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

1-benzofurans (CHEBI:83768 )
ether (CHEBI:83768 )
methanesulfonate ester (CHEBI:83768 )
Pesticides (C18829 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane
Microsome

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB Link	KEGG Link
Metabolic Pathways	Not Available	Not Available

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	0.23 g/L	ALOGPS
logP	2.72	ALOGPS
logP	2.34	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.96 m³·mol⁻¹	ChemAxon
Polarizability	29.54 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5490000000-9f6ed569ee8be556136d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0089-0900000000-288e2b18ea2e7c4c7b3c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-0290000000-48ba852c4ff99204eace	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0910000000-0fc33d2efa9c2b1c7019	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-0900000000-5bab7affcda66cc9ebfc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0900000000-00974e2c585b1e28071b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-0190000000-13690ff908cb0fd24861	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0kwf-3900000000-f738e52385b85f4a5bcf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0920000000-6c76a611c18ddd70e79c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0229-0900000000-456c13299af4dd9a3051	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4r-0290000000-72bce28b60e94c917faf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0a4r-0290000000-3bd9bef548148f4af7df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-0190000000-3239c173a75beb2730c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0pec-3900000000-660df0551a7a18e0b659	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0229-0900000000-bb731e966cc7cb09fd4c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-05gl-1900000000-b8ce45b7e646cac693dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0229-0900000000-bcaa4cc58b7f029697aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-00di-0920000000-b72c1ef054935211fd8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0229-0900000000-8b6b07f95a62eeb21474	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-05gl-1900000000-5f7920b6e65a110ed990	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0090000000-2423c05b7ef6d1a29a3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-0590000000-2552ffebfca472cb32fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0400-5890000000-33b2133ab268f25223ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1090000000-a6bb039bcf816d5adedb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-5390000000-261569f359603f3eb50d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-9fc91190569718d0014b	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0bti-3950000000-bb5ae2f4bc2e05f7cd7d	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

HMDB0252019

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

30816

ChEBI ID

83768

PubChem Compound ID

Not Available

Kegg Compound ID

C18829

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ethofumesate (CHEM003462)

Structure for CHEM003462: Ethofumesate