ContaminantDB: Bromfenvinphos-methyl

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:08:34 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042738

Identification

Common Name

Bromfenvinphos-methyl

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
O,O-Dimethyl O-(1-(2,4-dichlorophenyl)-2-bromovinyl) phosphate	MeSH
Methylbromfenvinphos	MeSH
Methylbromphenvinphos	MeSH
Polfos	MeSH
IPO-63	MeSH
Methylbromfenvinfos	MeSH

Chemical Formula

C₁₀H₁₀BrCl₂O₄P

Average Molecular Mass

375.960 g/mol

Monoisotopic Mass

373.888 g/mol

CAS Registry Number

13104-21-7

IUPAC Name

(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate

Traditional Name

(E)-2-bromo-1-(2,4-dichlorophenyl)ethenyl dimethyl phosphate

SMILES

[H]\C(Br)=C(/OP(=O)(OC)OC)C1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C10H10BrCl2O4P/c1-15-18(14,16-2)17-10(6-11)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3/b10-6+

InChI Key

LOOAGTDYKNUDBZ-UXBLZVDNSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

1,3-dichlorobenzene
Styrene
Dialkyl phosphate
Aryl chloride
Aryl halide
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Vinyl bromide
Vinyl halide
Haloalkene
Bromoalkene
Organic oxide
Organic oxygen compound
Organooxygen compound
Organochloride
Organobromide
Organohalogen compound
Hydrocarbon derivative
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	0.0071 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.75	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-9.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	74.7 m³·mol⁻¹	ChemAxon
Polarizability	28.53 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0938000000-75ee6c13eee0e7ac4ca5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0adi-0029000000-df97bf7a88fa44d0d6f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udj-1910000000-004efd415be2fb194f61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0109000000-e70c4937bce7c159fbf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fu-1409000000-885e7ac84a08a1f8d450	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9510000000-c65bed6940f8f3e420d1	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

6107844

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bromfenvinphos-methyl (CHEM042738)

Structure for CHEM042738: Bromfenvinphos-methyl