ContaminantDB: Acreozast

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:43:35 UTC

Update Date

2026-04-06 13:23:55 UTC

Accession Number

CHEM020039

Identification

Common Name

Acreozast

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acreozast	Kegg
2-(Acetyloxy)-N-(3-{[2-(acetyloxy)-1-hydroxyethylidene]amino}-2-chloro-5-cyanophenyl)ethanimidate	Generator
[2-[3-[(2-Acetyloxyacetyl)amino]-2-chloro-5-cyanoanilino]-2-oxoethyl] acetic acid	Generator
3,5-Bis(acetoxyacetylamino)-4-chlorobenzonitrile	MeSH

Chemical Formula

C₁₅H₁₄ClN₃O₆

Average Molecular Mass

367.740 g/mol

Monoisotopic Mass

367.057 g/mol

CAS Registry Number

123548-56-1

IUPAC Name

2-(acetyloxy)-N-(3-{[2-(acetyloxy)-1-hydroxyethylidene]amino}-2-chloro-5-cyanophenyl)ethanimidic acid

Traditional Name

2-(acetyloxy)-N-(3-{[2-(acetyloxy)-1-hydroxyethylidene]amino}-2-chloro-5-cyanophenyl)ethanimidic acid

SMILES

CC(=O)OCC(O)=NC1=CC(=CC(N=C(O)COC(C)=O)=C1Cl)C#N

InChI Identifier

InChI=1S/C15H14ClN3O6/c1-8(20)24-6-13(22)18-11-3-10(5-17)4-12(15(11)16)19-14(23)7-25-9(2)21/h3-4H,6-7H2,1-2H3,(H,18,22)(H,19,23)

InChI Key

VNVBCWREJHKWSG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
Benzonitrile
N-arylamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Dicarboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid derivative
Carbonitrile
Nitrile
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organohalogen 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	0.026 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.61	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.13	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.57 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.53 m³·mol⁻¹	ChemAxon
Polarizability	35.34 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0019000000-2c47998defd83eb7640f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gb9-1339000000-1ea7581e554d83781d1d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-7590000000-5a1be69c8c26456a0100	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3029000000-037371df2af0ed9d07c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-8259000000-19b7d7696c8358526fad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9130000000-8f7d0567139fd9853250	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

129991

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

Acreozast (CHEM020039)

Structure for CHEM020039: Acreozast