ContaminantDB: Butanamide, 2-[(4-methoxy-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:13:22 UTC

Update Date

2016-11-09 01:14:47 UTC

Accession Number

CHEM013489

Identification

Common Name

Butanamide, 2-[(4-methoxy-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-

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

C₁₈H₁₈N₄O₆

Average Molecular Mass

386.364 g/mol

Monoisotopic Mass

386.123 g/mol

CAS Registry Number

6528-34-3

IUPAC Name

2-[2-(4-methoxy-2-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidic acid

Traditional Name

2-[2-(4-methoxy-2-nitrophenyl)diazen-1-yl]-N-(2-methoxyphenyl)-3-oxobutanimidic acid

SMILES

COC1=CC(=C(C=C1)N=NC(C(C)=O)C(O)=NC1=CC=CC=C1OC)N(=O)=O

InChI Identifier

InChI=1S/C18H18N4O6/c1-11(23)17(18(24)19-14-6-4-5-7-16(14)28-3)21-20-13-9-8-12(27-2)10-15(13)22(25)26/h4-10,17H,1-3H3,(H,19,24)

InChI Key

UFORAEIAYCSGCR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Methoxyaniline
Phenol ether
Methoxybenzene
Anisole
Nitroaromatic compound
Phenoxy compound
Alkyl aryl ether
Beta-hydroxy ketone
Organic nitro compound
Azo compound
Ketone
C-nitro compound
Carboximidic acid
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic zwitterion
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	0.014 g/L	ALOGPS
logP	3.24	ALOGPS
logP	3.88	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.47	ChemAxon
pKa (Strongest Basic)	-0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	138.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.48 m³·mol⁻¹	ChemAxon
Polarizability	37.5 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	splash10-00dr-0709000000-a0feafed57973e43b003	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0902000000-920800973f7932cf8766	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-6900000000-717397558b658f209a0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-c186c07257ee0749db52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0639000000-69026ea58e6a4f50d40a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-5921000000-230e7a7095177f2881d4	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

110892

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

Butanamide, 2-[(4-methoxy-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo- (CHEM013489)

Structure for CHEM013489: Butanamide, 2-[(4-methoxy-2-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-