ChemFOnt: Showing chemical card for N-acetyl-5-aminosalicylic acid (CFc000041037)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:50 UTC

Chemfont ID

CFc000041037

Molecule Identification

Common Name

N-acetyl-5-aminosalicylic acid

Definition

766

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Acetyl-5-aminosalicylate	Generator
5-Acetylaminosalicylate	HMDB
N-Acetyl-5-aminosalicylic acid, monosodium salt	HMDB
N-Acetyl-5-aminosalicylic acid	MeSH

Chemical Formula

C₉H₉NO₄

Average Molecular Weight

195.1721

Monoisotopic Molecular Weight

195.053157781

IUPAC Name

5-acetamido-2-hydroxybenzoic acid

Traditional Name

5-acetamido-2-hydroxybenzoic acid

CAS Registry Number

51-59-2

SMILES

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

InChI Identifier

InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)

InChI Key

GEFDRROBUCULOD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Acetanilide
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid
N-acetylarylamine
Anilide
Benzoyl
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Acetamide
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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 (HMDB: HMDB0060602)

Organ

Kidney (HMDB: HMDB0060602)
Liver (HMDB: HMDB0060602)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060602)
Feces (PMID: 21761941)

Cellular substructure

Cytoplasm (HMDB: HMDB0060602)

Source

Endogenous

Endogenous (HMDB: HMDB0060602)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.93 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.21	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
pKa (Strongest Basic)	-4.4	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	2	ChemAxon
Refractivity	50.16 m³·mol⁻¹	ChemAxon
Polarizability	18.56 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

HMDB0060602

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65512

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-acetyl-5-aminosalicylic acid (CFc000041037)

MOL for CFc000041037 (N-acetyl-5-aminosalicylic acid)

3D MOL for CFc000041037 (N-acetyl-5-aminosalicylic acid)

3D SDF for CFc000041037 (N-acetyl-5-aminosalicylic acid)

3D-SDF for CFc000041037 (N-acetyl-5-aminosalicylic acid)

PDB for CFc000041037 (N-acetyl-5-aminosalicylic acid)

3D PDB for CFc000041037 (N-acetyl-5-aminosalicylic acid)

SMILES for CFc000041037 (N-acetyl-5-aminosalicylic acid)

INCHI for CFc000041037 (N-acetyl-5-aminosalicylic acid)

Structure for CFc000041037 (N-acetyl-5-aminosalicylic acid)

3D Structure for CFc000041037 (N-acetyl-5-aminosalicylic acid)