ContaminantDB: 2-Butenediamide, N1,N4-bis(2,4,6-tribromophenyl)-, (2E)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:53:08 UTC

Update Date

2016-11-09 01:15:14 UTC

Accession Number

CHEM015523

Identification

Common Name

2-Butenediamide, N1,N4-bis(2,4,6-tribromophenyl)-, (2E)-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₆H₈Br₆N₂O₂

Average Molecular Mass

739.676 g/mol

Monoisotopic Mass

733.569 g/mol

CAS Registry Number

92484-07-6

IUPAC Name

N,N'-bis(2,4,6-tribromophenyl)but-2-enediimidic acid

Traditional Name

N,N'-bis(2,4,6-tribromophenyl)but-2-enediimidic acid

SMILES

OC(C=CC(O)=NC1=C(Br)C=C(Br)C=C1Br)=NC1=C(Br)C=C(Br)C=C1Br

InChI Identifier

InChI=1S/C16H8Br6N2O2/c17-7-3-9(19)15(10(20)4-7)23-13(25)1-2-14(26)24-16-11(21)5-8(18)6-12(16)22/h1-6H,(H,23,25)(H,24,26)

InChI Key

IJUNKLAVMFKPCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
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	0.0002 g/L	ALOGPS
logP	6.25	ALOGPS
logP	6.67	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	-9.3	ChemAxon
pKa (Strongest Basic)	15.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.18 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	128.41 m³·mol⁻¹	ChemAxon
Polarizability	49.41 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-001i-0002000900-8c7dbb82eba254b4ac89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-0009300700-b60f7475c63e9c70d972	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-3019000000-eaf98221e128bc03d975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000000900-2f53f79a2de0ecca5c88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0005101900-35d34f468f95a0a5ebd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0009000000-6145c410b8e448a0c06c	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

3086350

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

2-Butenediamide, N1,N4-bis(2,4,6-tribromophenyl)-, (2E)- (CHEM015523)

Structure for CHEM015523: 2-Butenediamide, N1,N4-bis(2,4,6-tribromophenyl)-, (2E)-