ContaminantDB: 4-Nitrophenyl sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-26 07:14:44 UTC

Update Date

2016-11-09 01:21:26 UTC

Accession Number

CHEM036112

Identification

Common Name

4-Nitrophenyl sulfate

Class

Small Molecule

Description

An aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
p-Nitrophenol sulfate	ChEBI
p-Nitrophenyl sulfate	ChEBI
Para-nitrophenyl sulfate	ChEBI
Sulfuric acid mono(4-nitrophenyl) ester	ChEBI
p-Nitrophenol sulfuric acid	Generator
p-Nitrophenol sulphate	Generator
p-Nitrophenol sulphuric acid	Generator
p-Nitrophenyl sulfuric acid	Generator
p-Nitrophenyl sulphate	Generator
p-Nitrophenyl sulphuric acid	Generator
Para-nitrophenyl sulfuric acid	Generator
Para-nitrophenyl sulphate	Generator
Para-nitrophenyl sulphuric acid	Generator
Sulfate mono(4-nitrophenyl) ester	Generator
Sulphate mono(4-nitrophenyl) ester	Generator
Sulphuric acid mono(4-nitrophenyl) ester	Generator
4-Nitrophenyl sulfuric acid	Generator
4-Nitrophenyl sulphate	Generator
4-Nitrophenyl sulphuric acid	Generator
4-Nitrophenyl sulfate, ion (1-)	MeSH
4-Nitrophenyl sulfate, potassium salt	MeSH
4-Nitrophenyl sulfate, sodium salt	MeSH
4-Nitrophenyl	HMDB
mono (4-Nitrophenyl)-sulfate	HMDB
mono (4-Nitrophenyl)-sulphate	HMDB
P-nitro-Phenol	HMDB
4-Nitrophenyl sulfate	ChEBI
4-Nitrophenyl hydrogen sulfuric acid	Generator, HMDB
4-Nitrophenyl hydrogen sulphate	Generator, HMDB
4-Nitrophenyl hydrogen sulphuric acid	Generator, HMDB

Chemical Formula

C₆H₅NO₆S

Average Molecular Mass

219.172 g/mol

Monoisotopic Mass

218.984 g/mol

CAS Registry Number

1080-04-2

IUPAC Name

(4-nitrophenyl)oxidanesulfonic acid

Traditional Name

P-nitrophenyl sulfate

SMILES

OS(=O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)

InChI Key

JBGHTSSFSSUKLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Nitrobenzene
Phenoxy compound
Nitroaromatic compound
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aryl sulfate (CHEBI:35422 )

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	0.85 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	1.13	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.36 m³·mol⁻¹	ChemAxon
Polarizability	17.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05tr-4920000000-45f7fddf73b73bdd28d3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-89388f0f0f30e8907337	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fxx-1970000000-6983b98eb68128edbd28	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-7900000000-7264bb6e0620339c6cd6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-23f74544fd0af23171e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-abeed8e78d21382181dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3090000000-5345109ffb44bce85370	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-b5b0700e293553b286e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0490000000-0a05ae2653fd63253a57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0w90-9200000000-38c00ddd91d11825fd99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-b47717a646df2e797a01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-b47717a646df2e797a01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-2090000000-a5fa3abcad50d19a5a25	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0006492

FooDB ID

FDB023939

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

2320881

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

72581

ChEBI ID

35422

PubChem Compound ID

80349

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Nielsen P, Friis C, Gyrd-Hansen N, Kraul I: Disposition of parathion in neonatal and young pigs. Pharmacol Toxicol. 1991 Oct;69(4):233-7.

2. Almasi A, Fischer E, Perjesi P: A simple and rapid ion-pair HPLC method for simultaneous quantitation of 4-nitrophenol and its glucuronide and sulfate conjugates. J Biochem Biophys Methods. 2006 Nov 30;69(1-2):43-50. Epub 2006 May 7.

4-Nitrophenyl sulfate (CHEM036112)

Structure for CHEM036112: 4-Nitrophenyl sulfate