ContaminantDB: Bromfenvinphos-(E)

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:41:25 UTC

Update Date

2016-11-09 01:13:45 UTC

Accession Number

CHEM008231

Identification

Common Name

Bromfenvinphos-(E)

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-2-Bromo-1-(2,4-dichlorophenyl)ethenyl diethyl phosphoric acid	Generator
O,O-Diethyl-1-(2,4-dichlorophenyl)-2-bromovinyl phosphate	MeSH
ipo-62	MeSH
Bromfenvinphos, (e)-isomer	MeSH
Ethylbromphenvinphos	MeSH
2-bromo-1-(2,4-Dichlorophenyl)vinyl-O,O-diethylphosphate	MeSH
Bromfenvinphos	MeSH
Bromphenvinphos	MeSH
Ethylbromphenvinfos	MeSH
Bromfenvinphos, (Z)-isomer	MeSH
Ethylbromfenvinfos	MeSH

Chemical Formula

C₁₂H₁₄BrCl₂O₄P

Average Molecular Mass

404.020 g/mol

Monoisotopic Mass

401.919 g/mol

CAS Registry Number

58580-14-6

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C12H14BrCl2O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3/b12-8+

InChI Key

ORDKAVSHIKNMAN-XYOKQWHBSA-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	0.0052 g/L	ALOGPS
logP	4.37	ALOGPS
logP	4.46	ChemAxon
logS	-4.9	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	7	ChemAxon
Refractivity	84.2 m³·mol⁻¹	ChemAxon
Polarizability	32.83 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kk9-1956400000-886ea9a58e06b4de794b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-afb3bde7c9177c2f4d75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufs-1920000000-5db865a046590697a193	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0917400000-f034cc825ec31cd34791	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fi0-0339000000-354a7191a9b42ada3e1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-1829000000-8e90d6d4ef88d113386c	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

6108489

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-(E) (CHEM008231)

Structure for CHEM008231: Bromfenvinphos-(E)