ContaminantDB: Bromofenoxim

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:35:25 UTC

Update Date

2026-03-26 18:33:20 UTC

Accession Number

CHEM017735

Identification

Common Name

Bromofenoxim

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
3,5-Dibromo-4-hydroxybenzaldehyde 2,4-dinitrophenyl oxime	MeSH
Bromophenoxim	MeSH
3,5-Dibromo-4-hydroxybenzaldehyde-2,4-dinitrophenyloxime	MeSH

Chemical Formula

C₁₃H₇Br₂N₃O₆

Average Molecular Mass

461.022 g/mol

Monoisotopic Mass

458.870 g/mol

CAS Registry Number

13181-17-4

IUPAC Name

2,6-dibromo-4-[(1E)-[(2,4-dinitrophenoxy)imino]methyl]phenol

Traditional Name

bromofenoxim

SMILES

[H]\C(=N/OC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C1=CC(Br)=C(O)C(Br)=C1

InChI Identifier

InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+

InChI Key

XTFNPKDYCLFGPV-OMCISZLKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Phenoxy compound
Nitroaromatic compound
2-halophenol
2-bromophenol
Bromobenzene
Halobenzene
Phenol
Aryl bromide
Aryl halide
C-nitro compound
Organic nitro compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic 1,3-dipolar compound
Allyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82194 )
Phenoxy herbicides (C19069 )

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	0.00083 g/L	ALOGPS
logP	4.4	ALOGPS
logP	4.85	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	6.31	ChemAxon
pKa (Strongest Basic)	0.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.6 m³·mol⁻¹	ChemAxon
Polarizability	34.45 Å³	ChemAxon
Number of Rings	2	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	splash10-0a4i-0000900000-ace909ec6cb52b2fc08a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-0000900000-50ba99568e512ec1d5b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vi-0950100000-a7cddd7026568cda075d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-6f355da622ffb53b7706	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0010900000-25ead50caf85e3682bf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053u-0490300000-a4bd95c6392119fd6d59	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

86287521

Kegg Compound ID

C19069

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bromofenoxim (CHEM017735)

Structure for CHEM017735: Bromofenoxim