ChemFOnt: Showing chemical card for 4-Hydroxyhippuric acid sulfate (CFc000320586)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:59 UTC

Chemfont ID

CFc000320586

Molecule Identification

Common Name

4-Hydroxyhippuric acid sulfate

Definition

4-Hydroxyhippuric acid sulfate, also known as 4-hydroxyhippate sulphate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 4-Hydroxyhippuric acid sulfate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxyhippate sulfate	Generator
4-Hydroxyhippate sulphate	Generator
4-Hydroxyhippic acid sulfuric acid	Generator
4-Hydroxyhippic acid sulphuric acid	Generator

Chemical Formula

C₉H₉NO₇S

Average Molecular Weight

275.23

Monoisotopic Molecular Weight

275.009972808

IUPAC Name

2-{[4-(sulfooxy)phenyl]formamido}acetic acid

Traditional Name

{[4-(sulfooxy)phenyl]formamido}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)C1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C9H9NO7S/c11-8(12)5-10-9(13)6-1-3-7(4-2-6)17-18(14,15)16/h1-4H,5H2,(H,10,13)(H,11,12)(H,14,15,16)

InChI Key

LNRQNKYUPKHWHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Phenylsulfate
Arylsulfate
Alpha-amino acid or derivatives
Phenoxy compound
Benzoyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
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
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-2.3	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.09 m³·mol⁻¹	ChemAxon
Polarizability	23.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0341071

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

154706782

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxyhippuric acid sulfate (CFc000320586)

MOL for CFc000320586 (4-Hydroxyhippuric acid sulfate)

3D MOL for CFc000320586 (4-Hydroxyhippuric acid sulfate)

3D SDF for CFc000320586 (4-Hydroxyhippuric acid sulfate)

3D-SDF for CFc000320586 (4-Hydroxyhippuric acid sulfate)

PDB for CFc000320586 (4-Hydroxyhippuric acid sulfate)

3D PDB for CFc000320586 (4-Hydroxyhippuric acid sulfate)

SMILES for CFc000320586 (4-Hydroxyhippuric acid sulfate)

INCHI for CFc000320586 (4-Hydroxyhippuric acid sulfate)

Structure for CFc000320586 (4-Hydroxyhippuric acid sulfate)

3D Structure for CFc000320586 (4-Hydroxyhippuric acid sulfate)