ContaminantDB: Phenyl 4-aminosalicylate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:34:37 UTC

Update Date

2016-11-09 01:15:24 UTC

Accession Number

CHEM016494

Identification

Common Name

Phenyl 4-aminosalicylate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Fenamisal	Kegg
Pheny-pas-tebamin	Kegg
Phenyl aminosalicylic acid	Generator
Phenyl 4-amino-2-hydroxybenzoic acid	Generator
Phenyl 4-aminosalicylate	MeSH
Para-aminosalicylic acid phenyl ester	MeSH
4-Aminosalicylic acid phenyl ester	MeSH
Phenyl 4-aminosalicylic acid	Generator

Chemical Formula

C₁₃H₁₁NO₃

Average Molecular Mass

229.235 g/mol

Monoisotopic Mass

229.074 g/mol

CAS Registry Number

133-11-9

IUPAC Name

phenyl 4-amino-2-hydroxybenzoate

Traditional Name

tebamin

SMILES

NC1=CC(O)=C(C=C1)C(=O)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H11NO3/c14-9-6-7-11(12(15)8-9)13(16)17-10-4-2-1-3-5-10/h1-8,15H,14H2

InChI Key

DNVVZWSVACQWJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Aminosalicylic acid or derivatives
O-hydroxybenzoic acid ester
Aminobenzoic acid or derivatives
Benzoate ester
Phenol ester
Salicylic acid or derivatives
Benzoic acid or derivatives
M-aminophenol
Aniline or substituted anilines
Aminophenol
Benzoyl
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Primary amine
Amine
Organic oxygen compound
Hydrocarbon derivative
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	0.17 g/L	ALOGPS
logP	3.03	ALOGPS
logP	3.15	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.54 m³·mol⁻¹	ChemAxon
Polarizability	23.52 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	splash10-01q9-0290000000-48c078c079db006b02d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-2980000000-8a0088592cda03449494	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ko-9400000000-a4652c12b0f37bae9fd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1090000000-d4e90f1d4f3a54d67776	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-3190000000-e69b00ef21bd7f2b5f1e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-0cf3c3fc5a38dfee25a9	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

DB06807

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

8609

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

Phenyl 4-aminosalicylate (CHEM016494)

Structure for CHEM016494: Phenyl 4-aminosalicylate