ContaminantDB: Mecarbam

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:37:16 UTC

Update Date

2016-11-09 01:13:43 UTC

Accession Number

CHEM008072

Identification

Common Name

Mecarbam

Class

Small Molecule

Description

An organic thiophosphate that is O,O-diethyl hydrogen phosphorodithioate in which the hydrogen attached to a sulfur is replaced by a 2-[(ethoxycarbonyl)(methyl)amino]-2-oxoethyl group.

Contaminant Sources

FooDB Chemicals
My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioate	ChEBI
O,O-Diethyl S-(N-ethoxycarbonyl-N-methylcarbamoylmethyl) phosphorodithioic acid	Generator
AFOS	HMDB
Criotox	HMDB
Ethyl (diethoxyphosphinothioylthio)acetyl(methyl)carbamate	HMDB
Ethyl 6-ethoxy-2-methyl-3-oxo-7-oxa-5-thia-2-aza-9-phosphanonanoate 6-sulfide, 9ci	HMDB
Ethyl [[(diethoxyphosphinothioyl)thio]acetyl]methylcarbamate	HMDB
Ethyl(((diethoxyphosphinothioyl)thio)acetyl)methylcarbamate	HMDB
Marfotoks	HMDB
Mecarbame	HMDB
Mercarbam	HMDB
Muratox	HMDB
Murfotox	HMDB
Murotox	HMDB
Murphotox	HMDB
Murutox	HMDB
Pennsalt TD 72	HMDB
Pennsalt TD-72	HMDB
Pestan	HMDB
S-(N-Ethoxycarbonyl-N-methylcarbamoylmethyl) O,O-diethyl phosphorodithioate	HMDB
Murfatox	HMDB
S-(N-Ethoxycarbonyl-N-methylcarbamoylmethyl)-O,O-diethylphosphorodithioate	HMDB

Chemical Formula

C₁₀H₂₀NO₅PS₂

Average Molecular Mass

329.373 g/mol

Monoisotopic Mass

329.052 g/mol

CAS Registry Number

2595-54-2

IUPAC Name

ethyl N-(2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}acetyl)-N-methylcarbamate

Traditional Name

mecarbam

SMILES

CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC

InChI Identifier

InChI=1S/C10H20NO5PS2/c1-5-14-10(13)11(4)9(12)8-19-17(18,15-6-2)16-7-3/h5-8H2,1-4H3

InChI Key

KLGMSAOQDHLCOS-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 s-ester
Dithiophosphate o-ester
Dicarboximide
Carbamic acid ester
Carbonic acid derivative
Sulfenyl compound
Organothiophosphorus compound
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carbamate ester (CHEBI:38718 )
organic thiophosphate (CHEBI:38718 )
organothiophosphate insecticide (CHEBI:38718 )
Organophosphorus insecticides (C18661 )

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	0.061 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.02	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	80.77 m³·mol⁻¹	ChemAxon
Polarizability	32.74 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-6894000000-987498920f6cc3e79dff	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03xu-0900000000-959b766e44b9bf80ab79	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-0900000000-919454a049203e3b05d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0304-0900000000-b3a3dda79b0d1ed07f04	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-004i-0390000000-abb57b4abf72efd0b550	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03di-1900000000-2c6a6a19960a5a531e33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-03di-1900000000-798177cc69a116a6bc0a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-0900000000-8f69fa9325029e4c8cd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ke9-0930000000-a83691b739b9632dac67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kka-6891000000-2241932b2d756c4caeba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kmi-4910000000-8b9f9e8e8794540fe6b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0un9-1794000000-f8f0ba8f861eb3342518	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2792000000-2aa6b1c6a1be399a3fe2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9i-1190000000-8d52f508f561ed7558c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-0791000000-52f0d34517c7cc89e5d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-1972dd8373f6106f21f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fdk-5900000000-7d5fc18458e2a0b0cbe1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0951000000-dd900a554532a5af1ef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fka-0910000000-1fd09417810b4bf89302	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kmi-9800000000-c0ac1642aeba637b5a25	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

HMDB0031800

FooDB ID

FDB008473

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

Mecarbam (CHEM008072)

Structure for CHEM008072: Mecarbam