ContaminantDB: Aziridine, 1-ethenyl-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:02:38 UTC

Update Date

2016-11-09 01:14:39 UTC

Accession Number

CHEM012826

Identification

Common Name

Aziridine, 1-ethenyl-

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
4-Acetyl-2-methoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid	Generator

Chemical Formula

C₁₉H₁₅NO₆

Average Molecular Mass

353.330 g/mol

Monoisotopic Mass

353.090 g/mol

CAS Registry Number

5628-99-9

IUPAC Name

4-acetyl-2-methoxyphenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetate

Traditional Name

4-acetyl-2-methoxyphenyl 2-(1,3-dioxoisoindol-2-yl)acetate

SMILES

COC1=C(OC(=O)CN2C(=O)C3=CC=CC=C3C2=O)C=CC(=C1)C(C)=O

InChI Identifier

InChI=1S/C19H15NO6/c1-11(21)12-7-8-15(16(9-12)25-2)26-17(22)10-20-18(23)13-5-3-4-6-14(13)19(20)24/h3-9H,10H2,1-2H3

InChI Key

RNZAQYQJEGUTSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Alkyl-phenylketone
Indolyl carboxylic acid derivative
Phthalimide
Isoindolone
Phenol ester
Acetophenone
Isoindole or derivatives
Isoindole
Isoindoline
Indole
Phenylketone
Aryl alkyl ketone
Aryl ketone
Methoxybenzene
Phenol ether
Benzoyl
Phenoxy compound
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Azacycle
Ether
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.014 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.6	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	16.02	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.71 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0109000000-1622f8022b6a882f55ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f79-0906000000-c03d2da2ac6a8409467e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f79-2901000000-ef7f47bdf34416f823ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0409000000-66211cfff20c1047f897	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-0937000000-d19a02f52782728e440d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000b-1910000000-9b6e0df6060f40cf7966	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

1181227

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

Aziridine, 1-ethenyl- (CHEM012826)

Structure for CHEM012826: Aziridine, 1-ethenyl-