ContaminantDB: phenyl 1-hydroxy-4-nitronaphthalene-2-carboxylate

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:51:30 UTC

Update Date

2016-11-09 01:23:04 UTC

Accession Number

CHEM044188

Identification

Common Name

phenyl 1-hydroxy-4-nitronaphthalene-2-carboxylate

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
Phenyl 1-hydroxy-4-nitro-2-naphthoic acid	Generator

Chemical Formula

C₁₇H₁₁NO₅

Average Molecular Mass

309.277 g/mol

Monoisotopic Mass

309.064 g/mol

CAS Registry Number

65208-34-6

IUPAC Name

phenyl 1-hydroxy-4-nitronaphthalene-2-carboxylate

Traditional Name

phenyl 1-hydroxy-4-nitronaphthalene-2-carboxylate

SMILES

OC1=C(C=C(C2=CC=CC=C12)N(=O)=O)C(=O)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C17H11NO5/c19-16-13-9-5-4-8-12(13)15(18(21)22)10-14(16)17(20)23-11-6-2-1-3-7-11/h1-10,19H

InChI Key

DMPUGHYNLCGVPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro groups.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
1-nitronaphthalene
Nitrobenzoate
1-naphthol
Phenol ester
Salicylic acid or derivatives
Phenoxy compound
Nitroaromatic compound
Monocyclic benzene moiety
Vinylogous acid
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxoazanium
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.015 g/L	ALOGPS
logP	4.27	ALOGPS
logP	4.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.95	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.35 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	83.62 m³·mol⁻¹	ChemAxon
Polarizability	30.34 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	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0039000000-a09e5a6eb9b7f4ba225a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02tc-0092000000-1d00296829b5c74bdecb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014s-5960000000-3769ef65df0f3173a11c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1009000000-7f5607b7e20881f3ec63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3009000000-9efc5e71ea1be7246e4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d14769615ff32723c6ed	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

103329

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

phenyl 1-hydroxy-4-nitronaphthalene-2-carboxylate (CHEM044188)

Structure for CHEM044188: phenyl 1-hydroxy-4-nitronaphthalene-2-carboxylate