ContaminantDB: Methacrifos

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:34:26 UTC

Update Date

2016-11-09 01:13:42 UTC

Accession Number

CHEM007963

Identification

Common Name

Methacrifos

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
Suspected Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl (2E)-3-{[dimethoxy(sulfanylidene)--phosphanyl]oxy}-2-methylprop-2-enoic acid	Generator
Methyl (2E)-3-{[dimethoxy(sulphanylidene)--phosphanyl]oxy}-2-methylprop-2-enoate	Generator
Methyl (2E)-3-{[dimethoxy(sulphanylidene)--phosphanyl]oxy}-2-methylprop-2-enoic acid	Generator
Methyl (2E)-3-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}-2-methylprop-2-enoic acid	Generator
Methyl (2E)-3-{[dimethoxy(sulphanylidene)-λ⁵-phosphanyl]oxy}-2-methylprop-2-enoate	Generator
Methyl (2E)-3-{[dimethoxy(sulphanylidene)-λ⁵-phosphanyl]oxy}-2-methylprop-2-enoic acid	Generator

Chemical Formula

C₇H₁₃O₅PS

Average Molecular Mass

240.210 g/mol

Monoisotopic Mass

240.022 g/mol

CAS Registry Number

62610-77-9

IUPAC Name

methyl (2E)-3-{[dimethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}-2-methylprop-2-enoate

Traditional Name

methacrifos

SMILES

[H]\C(OP(=S)(OC)OC)=C(\C)C(=O)OC

InChI Identifier

InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+

InChI Key

NTAHCMPOMKHKEU-AATRIKPKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Thiophosphate triesters

Alternative Parents

Substituents

Thiophosphate triester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic thiophosphate (CHEBI:81932 )
Organophosphorus insecticides (C18745 )

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	0.72 g/L	ALOGPS
logP	1.82	ALOGPS
logP	1.71	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.22 m³·mol⁻¹	ChemAxon
Polarizability	22 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1090000000-51c3ec7c33359da3f350	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-6490000000-bc4adcfa853e56700e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9200000000-a007d63f64db74f30e4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-a527e2f164b3770b71cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0019-4290000000-ae4e6f84618871e271df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-6950000000-dd08ee8247e3ca9a43b1	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

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

3034435

Kegg Compound ID

C18745

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Methacrifos (CHEM007963)

Structure for CHEM007963: Methacrifos