ContaminantDB: Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-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 03:54:29 UTC

Update Date

2016-11-09 01:14:34 UTC

Accession Number

CHEM012380

Identification

Common Name

Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanimidate	Generator

Chemical Formula

C₁₂H₁₄ClNO₄

Average Molecular Mass

271.700 g/mol

Monoisotopic Mass

271.061 g/mol

CAS Registry Number

4433-79-8

IUPAC Name

N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanimidic acid

Traditional Name

N-(4-chloro-2,5-dimethoxyphenyl)-3-oxobutanimidic acid

SMILES

COC1=CC(N=C(O)CC(C)=O)=C(OC)C=C1Cl

InChI Identifier

InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)

InChI Key

MOUVJGIRLPZEES-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

P-dimethoxybenzene
Dimethoxybenzene
Anilide
Methoxyaniline
Anisole
Phenoxy compound
Phenol ether
N-arylamide
Alkyl aryl ether
Chlorobenzene
Halobenzene
1,3-dicarbonyl compound
Fatty acyl
Aryl chloride
Aryl halide
Fatty amide
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organohalogen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	0.093 g/L	ALOGPS
logP	2.15	ALOGPS
logP	2.45	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	69.3 m³·mol⁻¹	ChemAxon
Polarizability	26.49 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	splash10-0fk9-0090000000-23f764c86afe1ddf3da0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0h2r-3290000000-6674eb053e66c74ae282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01x3-5960000000-58fbcbad77351e4126dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-6b88db3a717fe1c2046a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2390000000-c435e18ef0051c6bbca6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-6910000000-3e4a6de59799b3bc391b	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

78170

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, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo- (CHEM012380)

Structure for CHEM012380: Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-