ContaminantDB: [2-[(4-nitrophenyl)amino]ethyl]urea

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:37:37 UTC

Update Date

2016-11-09 01:23:13 UTC

Accession Number

CHEM044851

Identification

Common Name

[2-[(4-nitrophenyl)amino]ethyl]urea

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
N-{2-[(4-nitrophenyl)amino]ethyl}carbamimidate	Generator

Chemical Formula

C₉H₁₂N₄O₃

Average Molecular Mass

224.220 g/mol

Monoisotopic Mass

224.091 g/mol

CAS Registry Number

27080-42-8

IUPAC Name

N-{2-[(4-nitrophenyl)amino]ethyl}carbamimidic acid

Traditional Name

N-{2-[(4-nitrophenyl)amino]ethyl}carbamimidic acid

SMILES

OC(=N)NCCNC1=CC=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C9H12N4O3/c10-9(14)12-6-5-11-7-1-3-8(4-2-7)13(15)16/h1-4,11H,5-6H2,(H3,10,12,14)

InChI Key

OJYWOOVHUFSZJP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitroaromatic compound
Phenylalkylamine
Aniline or substituted anilines
Secondary aliphatic/aromatic amine
C-nitro compound
Carbonic acid derivative
Urea
Organic nitro compound
Organic oxoazanium
Secondary amine
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic zwitterion
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
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	0.59 g/L	ALOGPS
logP	0.59	ALOGPS
logP	-0.64	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	113.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.58 m³·mol⁻¹	ChemAxon
Polarizability	22.03 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-003r-1940000000-855d004ddf1b48fc6666	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-015l-7910000000-de65050d36f369a6bdcd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-5900000000-f695dd73a81f714d512b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-053r-5970000000-55ea1256794e2b5b4fe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910000000-5117cfbb64d2750726c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-fdc7a9c0c50744b14001	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

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

7342344

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

[2-[(4-nitrophenyl)amino]ethyl]urea (CHEM044851)

Structure for CHEM044851: [2-[(4-nitrophenyl)amino]ethyl]urea