ContaminantDB: Ferrate(1-), bis[4-[[5-chloro-2-(hydroxy-.kappa.O)phenyl]azo-.kappa.N1]-3-(hydroxy-.kappa.O)-N-phenyl-2-naphthalenecarboxamidato(2-)]-, ammonium

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:32 UTC

Update Date

2016-11-09 01:13:55 UTC

Accession Number

CHEM009121

Identification

Common Name

Ferrate(1-), bis[4-[[5-chloro-2-(hydroxy-.kappa.O)phenyl]azo-.kappa.N1]-3-(hydroxy-.kappa.O)-N-phenyl-2-naphthalenecarboxamidato(2-)]-, ammonium

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4Z)-4-[2-(5-Chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboximidate N-{[(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}anilinium amine iron	Generator

Chemical Formula

C₄₆H₃₆Cl₂FeN₇O₆

Average Molecular Mass

909.580 g/mol

Monoisotopic Mass

908.145 g/mol

CAS Registry Number

104815-18-1

IUPAC Name

(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-N-phenyl-3,4-dihydronaphthalene-2-carboximidic acid N-{[(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}anilinium amine iron

Traditional Name

(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxo-N-phenylnaphthalene-2-carboximidic acid N-{[(4Z)-4-[2-(5-chloro-2-hydroxyphenyl)hydrazin-1-ylidene]-3-oxonaphthalen-2-yl](hydroxy)methylidene}anilinium amine iron

SMILES

N.[Fe].OC(=NC1=CC=CC=C1)C1=CC2=CC=CC=C2\C(=N\NC2=C(O)C=CC(Cl)=C2)C1=O.OC(=[NH+]C1=CC=CC=C1)C1=CC2=CC=CC=C2\C(=N\NC2=C(O)C=CC(Cl)=C2)C1=O

InChI Identifier

InChI=1S/2C23H16ClN3O3.Fe.H3N/c2*24-15-10-11-20(28)19(13-15)26-27-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)25-16-7-2-1-3-8-16;;/h2*1-13,26,28H,(H,25,30);;1H3/p+1/b2*27-21-;;

InChI Key

YFBAGZUPFQDBQF-QNZFTHFZSA-O

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalenecarboxylic acids and derivatives

Direct Parent

Naphthalenecarboxylic acids and derivatives

Alternative Parents

Substituents

2-naphthalenecarboxylic acid or derivatives
Anilide
N-arylamide
Phenylhydrazine
4-chlorophenol
4-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Chlorobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Cyclic ketone
Secondary carboxylic acid amide
Ketone
Carboxamide group
Organic transition metal salt
Hydrazone
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Organic cation
Aromatic homopolycyclic compound

Molecular Framework

Not Available

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	0.0006 g/L	ALOGPS
logP	4.3	ALOGPS
logP	6.03	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	2.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	95.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129 m³·mol⁻¹	ChemAxon
Polarizability	43.79 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-0a4i-0000000009-c057c831bdb42905447b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000000009-c057c831bdb42905447b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000000009-c057c831bdb42905447b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000009-84352cf2ece1f8ced090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000000009-84352cf2ece1f8ced090	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000000009-84352cf2ece1f8ced090	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

71300702

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

Ferrate(1-), bis[4-[[5-chloro-2-(hydroxy-.kappa.O)phenyl]azo-.kappa.N1]-3-(hydroxy-.kappa.O)-N-phenyl-2-naphthalenecarboxamidato(2-)]-, ammonium (CHEM009121)

Structure for CHEM009121: Ferrate(1-), bis[4-[[5-chloro-2-(hydroxy-.kappa.O)phenyl]azo-.kappa.N1]-3-(hydroxy-.kappa.O)-N-phenyl-2-naphthalenecarboxamidato(2-)]-, ammonium