ContaminantDB: P-4000--PROHIBITED

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:23:48 UTC

Update Date

2016-11-09 01:09:54 UTC

Accession Number

CHEM007296

Identification

Common Name

P-4000--PROHIBITED

Class

Small Molecule

Description

Once proposed for use as an artificial sweetener but now prohibited from use in food 5-Nitro-2-propoxyaniline, also known as P-4000 and Ultrasuss, is one of the strongest sweet-tasting substances known, about 4,000 times the intensity of sucrose. It is an orange solid that is only slightly soluble in water. It is stable in boiling water and dilute acids. Because of its possible toxicity, it is banned in the United States, although it is used in some European countries as an artificial sweetener.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-N-Propoxy-2-amino-4-nitrobenzene	HMDB
1-Propoxy-2-amino-4-nitrobenzene	HMDB
2-amino-4-nitro-1-N-Propoxybenzene	HMDB
5-nitro-2-N-Propoxyaniline	HMDB
5-nitro-2-Propoxy-aniline	HMDB
5-nitro-2-Propoxy-benzenamine	HMDB
5-nitro-2-Propoxybenzenamine	HMDB
Aros X	HMDB
Aros-X	HMDB
Benzenamine, 5-nitro-2-propoxy- (9ci)	HMDB
P 4000	HMDB
P 4000 (Sweetener)	HMDB
Sweetening agent P 4000	HMDB
Sweetening agent P-4000	HMDB
Ultrasuess	HMDB
Ultrasuss	HMDB
Ultrasweet	HMDB
1-N-Propoxy-2-amino-4- nitrobenzene	MeSH

Chemical Formula

C₉H₁₂N₂O₃

Average Molecular Mass

196.203 g/mol

Monoisotopic Mass

196.085 g/mol

CAS Registry Number

553-79-7

IUPAC Name

5-nitro-2-propoxyaniline

Traditional Name

5-nitro-2-propoxyaniline

SMILES

CCCOC1=C(N)C=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3

InChI Key

RXQCEGOUSFBKPI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrophenyl ethers

Alternative Parents

Substituents

Nitrophenyl ether
Aminophenyl ether
Phenoxy compound
Nitroaromatic compound
Phenol ether
Aniline or substituted anilines
Alkyl aryl ether
C-nitro compound
Organic nitro compound
Ether
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic zwitterion
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	0.42 g/L	ALOGPS
logP	2.45	ALOGPS
logP	1.81	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	19.68	ChemAxon
pKa (Strongest Basic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.82 m³·mol⁻¹	ChemAxon
Polarizability	19.75 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zfr-2900000000-77803b6b970d42a82ed0	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	splash10-0002-1900000000-21d676b003a65c850340	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000l-3900000000-5c826869a90586c41217	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-746c0274d69f9e863dce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-b2e942813387d1134d69	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-c7aecd298da3fc3ce88b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9800000000-9c3383bb39dea197b8d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-327181cf1060a8a80b89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udj-0900000000-2d095c9d0dce5d99ddd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9200000000-e5dd7504f2f161baa7af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-2937d23e096d343d73db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-4c08347fb0b2907dd3d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900000000-7294fc05d733663c1222	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

HMDB0037688

FooDB ID

FDB016816

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

5-Nitro-2-propoxyaniline

Chemspider ID

10647

ChEBI ID

Not Available

PubChem Compound ID

11118

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

P-4000--PROHIBITED (CHEM007296)

Structure for CHEM007296: P-4000--PROHIBITED