ContaminantDB: Oxyphenisatin acetate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:37 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016819

Identification

Common Name

Oxyphenisatin acetate

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
Isocrin	Kegg
4-{3-[4-(acetyloxy)phenyl]-2-hydroxy-3H-indol-3-yl}phenyl acetic acid	Generator
Oxyphenisatin acetic acid	Generator
Diasatine	MeSH
Acetate, oxyphenisatin	MeSH
Dioxyphenylisatin	MeSH
Oxyphenisatin	MeSH
Warner chilcott brand OF oxyphenisatin acetate	MeSH
Acetfenolisatin	MeSH
Oxyphenisatine	MeSH
Phenolisatin	MeSH

Chemical Formula

C₂₄H₁₉NO₅

Average Molecular Mass

401.418 g/mol

Monoisotopic Mass

401.126 g/mol

CAS Registry Number

115-33-3

IUPAC Name

4-{3-[4-(acetyloxy)phenyl]-2-hydroxy-3H-indol-3-yl}phenyl acetate

Traditional Name

oxyphenisatin acetate

SMILES

CC(=O)OC1=CC=C(C=C1)C1(C(O)=NC2=CC=CC=C12)C1=CC=C(OC(C)=O)C=C1

InChI Identifier

InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)

InChI Key

PHPUXYRXPHEJDF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Indole or derivatives
Dihydroindole
Phenoxy compound
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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	0.0011 g/L	ALOGPS
logP	4.58	ALOGPS
logP	4.38	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-0.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.19 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.75 m³·mol⁻¹	ChemAxon
Polarizability	42.27 Å³	ChemAxon
Number of Rings	4	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-0007900000-449d51f74876558f4b1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-0009100000-41dab5da9c4f9a077646	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-1019000000-43c44144e302e405ba14	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1005900000-ea91c19471a3a8a441af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pb9-5029400000-b51b205f9cd806354280	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r6-9048000000-0303142de8ba198d7b72	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

DBSALT002242

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

8269

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

Oxyphenisatin acetate (CHEM016819)

Structure for CHEM016819: Oxyphenisatin acetate