ChemFOnt: Showing chemical card for N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid (CFc000226461)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:43 UTC

Chemfont ID

CFc000226461

Molecule Identification

Common Name

N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid

Definition

N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid, also known as NDHSA, 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. Based on a literature review a significant number of articles have been published on N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3,5-Dichlorophenyl)-2-hydroxysuccinamate	Generator
NDHSA	HMDB

Chemical Formula

C₁₀H₉Cl₂NO₄

Average Molecular Weight

278.09

Monoisotopic Molecular Weight

276.9908632

IUPAC Name

3-[(3,5-dichlorophenyl)carbamoyl]-2-hydroxypropanoic acid

Traditional Name

3-[(3,5-dichlorophenyl)carbamoyl]-2-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

OC(CC(=O)NC1=CC(Cl)=CC(Cl)=C1)C(O)=O

InChI Identifier

InChI=1S/C10H9Cl2NO4/c11-5-1-6(12)3-7(2-5)13-9(15)4-8(14)10(16)17/h1-3,8,14H,4H2,(H,13,15)(H,16,17)

InChI Key

XBHKNWDHVCOOIV-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
1,3-dichlorobenzene
Halobenzene
Chlorobenzene
Fatty acyl
Hydroxy acid
Fatty amide
Aryl halide
Aryl chloride
Alpha-hydroxy acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	1.72	ALOGPS
logP	1.53	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	62.76 m³·mol⁻¹	ChemAxon
Polarizability	24.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246925

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

103054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

115174

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid (CFc000226461)

MOL for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D MOL for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D SDF for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D-SDF for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

PDB for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D PDB for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

SMILES for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

INCHI for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

Structure for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)

3D Structure for CFc000226461 (N-(3,5-Dichlorophenyl)-2-hydroxysuccinamic acid)