ContaminantDB: N-(4-amino-5-chloro-2-hydroxyphenyl)-3,4-dichlorobenzamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:22:52 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044569

Identification

Common Name

N-(4-amino-5-chloro-2-hydroxyphenyl)-3,4-dichlorobenzamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(4-Amino-5-chloro-2-hydroxyphenyl)-3,4-dichlorobenzene-1-carboximidate	Generator

Chemical Formula

C₁₃H₉Cl₃N₂O₂

Average Molecular Mass

331.580 g/mol

Monoisotopic Mass

329.973 g/mol

CAS Registry Number

95709-82-3

IUPAC Name

N-(4-amino-5-chloro-2-hydroxyphenyl)-3,4-dichlorobenzene-1-carboximidic acid

Traditional Name

N-(4-amino-5-chloro-2-hydroxyphenyl)-3,4-dichlorobenzenecarboximidic acid

SMILES

NC1=CC(O)=C(C=C1Cl)N=C(O)C1=CC(Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H9Cl3N2O2/c14-7-2-1-6(3-8(7)15)13(20)18-11-4-9(16)10(17)5-12(11)19/h1-5,19H,17H2,(H,18,20)

InChI Key

YEMGDMMNWKZAAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Benzanilides

Alternative Parents

Substituents

Benzanilide
3-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Aminophenol
M-aminophenol
Benzoyl
1,2-dichlorobenzene
4-halophenol
4-chlorophenol
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Chlorobenzene
Halobenzene
Phenol
Aryl halide
Aryl chloride
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Primary amine
Organic oxide
Organic nitrogen compound
Amine
Organohalogen compound
Organochloride
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen 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	0.011 g/L	ALOGPS
logP	4.1	ALOGPS
logP	5.12	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	78.84 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	83.44 m³·mol⁻¹	ChemAxon
Polarizability	30.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-001i-0209000000-ff6b61f656dbbdca9356	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0904000000-69f6e8cea8e49e847c3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-0910000000-27ec096ba4778010c618	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-443ca95d081608897f49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-0319000000-312fe3e582d0fe1abf91	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054o-0900000000-a65601c5f5424740e9b6	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

15508679

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

N-(4-amino-5-chloro-2-hydroxyphenyl)-3,4-dichlorobenzamide (CHEM044569)

Structure for CHEM044569: N-(4-amino-5-chloro-2-hydroxyphenyl)-3,4-dichlorobenzamide