ContaminantDB: (Z)-2-methylureidoacrylate peracid

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:41:54 UTC

Update Date

2016-11-09 01:22:32 UTC

Accession Number

CHEM041784

Identification

Common Name

(Z)-2-methylureidoacrylate peracid

Class

Small Molecule

Description

The peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-2-Methyl-ureidoacrylate peracid	ChEBI
(Z)-2-Methylureidoacrylate peracid	ChEBI
(Z)-2-Methyl-ureidoacrylic acid peracid	Generator
(Z)-2-Methylureidoacrylic acid peracid	Generator
(Z)-2-Methylureidoperacrylate	Generator

Chemical Formula

C₅H₈N₂O₄

Average Molecular Mass

160.128 g/mol

Monoisotopic Mass

160.048 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2Z)-3-[(C-hydroxycarbonimidoyl)amino]-2-methylprop-2-eneperoxoic acid

Traditional Name

(2Z)-3-(C-hydroxycarbonimidoylamino)-2-methylprop-2-eneperoxoic acid

SMILES

[H]\C(NC(O)=N)=C(/C)C(=O)OO

InChI Identifier

InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2-

InChI Key

GHIKATUDZMBUJC-IHWYPQMZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Peroxycarboxylic acids and derivatives

Direct Parent

Peroxycarboxylic acids

Alternative Parents

Substituents

Peroxycarboxylic acid
Vinylogous amide
Carboxylic acid salt
Carbonic acid derivative
Hydroperoxide
Urea
Monocarboxylic acid or derivatives
Peroxol
Organic salt
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ureas (CHEBI:63249 )
peroxy acid (CHEBI:63249 )

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	1.08 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-0.26	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	6.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.98 m³·mol⁻¹	ChemAxon
Polarizability	14.21 Å³	ChemAxon
Number of Rings	0	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 (TMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ta-4900000000-88cc136af0d9cf8fed06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ge9-8900000000-f0263f14019f98c4e638	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-a76c177213d3334dc895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-066u-4900000000-4ac9398dd913063cd59b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014m-9600000000-444e0b0b45dec38f479d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-91f99e0c6b15da47b7de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01u3-7900000000-745e23a79497921baba1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9100000000-258dee5fd55117d5d208	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-8b94ac9f236742230936	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9500000000-6258fd6ad65111a11c47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-f9e84da72d0ee286dbb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c0a51904932f93b8dae6	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
1D NMR	1H 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

HMDB0304003

FooDB ID

FDB030179

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

26333051

ChEBI ID

63249

PubChem Compound ID

Not Available

Kegg Compound ID

C20232

YMDB ID

Not Available

ECMDB ID

ECMDB23105

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20400551

(Z)-2-methylureidoacrylate peracid (CHEM041784)

Structure for CHEM041784: (Z)-2-methylureidoacrylate peracid