ContaminantDB: 2-(Ethylsulfinylmethyl)phenyl methylcarbamate

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:13:29 UTC

Update Date

2016-11-09 01:20:56 UTC

Accession Number

CHEM033510

Identification

Common Name

2-(Ethylsulfinylmethyl)phenyl methylcarbamate

Class

Small Molecule

Description

Ethiofencarb metabolite.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Ethylsulfinylmethyl)phenyl methylcarbamic acid	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamate	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamic acid	Generator
2-((Ethylsulfinyl)methyl)phenol methylcarbamate	HMDB
Croneton sulfoxide	HMDB
Ethiofencarb sulfoxide	HMDB
Ethiofencarb-sulfoxide	HMDB
Phenol, 2-((ethylsulfinyl)methyl)-, methylcarbamate	HMDB
1-{2-[(ethanesulfinyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphinyl)methyl]phenoxy}-N-methylmethanimidate	Generator
1-{2-[(ethanesulphinyl)methyl]phenoxy}-N-methylmethanimidic acid	Generator

Chemical Formula

C₁₁H₁₅NO₃S

Average Molecular Mass

241.307 g/mol

Monoisotopic Mass

241.077 g/mol

CAS Registry Number

53380-22-6

IUPAC Name

2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

Traditional Name

2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

SMILES

CCS(=O)CC1=C(OC(=O)NC)C=CC=C1

InChI Identifier

InChI=1S/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

InChI Key

OMOLDRXZKFFGJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl methylcarbamates

Direct Parent

Phenyl methylcarbamates

Alternative Parents

Substituents

Phenyl methylcarbamate
Benzyl alkyl sulfoxide
Benzyl sulfoxide
Phenoxy compound
Carbamic acid ester
Carbonic acid derivative
Sulfoxide
Sulfinyl compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.15 g/L	ALOGPS
logP	1.04	ALOGPS
logP	0.48	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.74 m³·mol⁻¹	ChemAxon
Polarizability	24.83 Å³	ChemAxon
Number of Rings	1	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	splash10-03di-4910000000-0be239e0dfc451278040	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	splash10-002u-8980000000-ce020d6e32c246acbaa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-6910000000-1a1dc6739fb0da63023f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9500000000-1623e058d55b2207b6de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9140000000-2adf8ded06496b9d684d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-9320000000-a1de8ea8c999ad996bf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-9200000000-f20f05a4515aca688123	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0490000000-e413affa2438d8d30c84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1910000000-42d0ab0d06905802005a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9200000000-29ec6984ac3f29af7281	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-3900000000-bf5c233361270f2ca454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-82885641d90dbd4754b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200000000-4e49b4afbb1543213f0e	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

HMDB0040289

FooDB ID

FDB020010

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

2299504

ChEBI ID

Not Available

PubChem Compound ID

3035207

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Al-Samarraie MS, Karinen R, Rognum T, Hasvold I, Opdal Stokke M, Christophersen AS: Lethal poisoning with ethiofencarb and ethanol. J Anal Toxicol. 2009 Sep;33(7):389-92.

2. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

2-(Ethylsulfinylmethyl)phenyl methylcarbamate (CHEM033510)

Structure for CHEM033510: 2-(Ethylsulfinylmethyl)phenyl methylcarbamate