ContaminantDB: Chromate(3-), bis[3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.kappa.O)-7-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-2-naphthalenesulfonato(3-)]-, sodium (1:3)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:06:30 UTC

Update Date

2016-11-09 01:14:01 UTC

Accession Number

CHEM009516

Identification

Common Name

Chromate(3-), bis[3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.kappa.O)-7-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-2-naphthalenesulfonato(3-)]-, sodium (1:3)

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
Trisodium 2-(2-{6-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanimidate 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromium	Generator
Trisodium 2-(2-{6-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanimidic acid 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidic acid chromium	Generator
Trisodium 2-(2-{6-[2-(2-hydroxy-5-sulphamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulphO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanimidate 2-(2-{6-[2-(2-oxido-5-sulphamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulphO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromium	Generator
Trisodium 2-(2-{6-[2-(2-hydroxy-5-sulphamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulphO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanimidic acid 2-(2-{6-[2-(2-oxido-5-sulphamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulphO-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidic acid chromium	Generator

Chemical Formula

C₅₂H₄₂CrN₁₂Na₃O₁₈S₄

Average Molecular Mass

1372.180 g/mol

Monoisotopic Mass

1371.072 g/mol

CAS Registry Number

119535-63-6

IUPAC Name

trisodium 2-(2-{6-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfo-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanimidic acid 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfo-5,6-dihydronaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromium

Traditional Name

trisodium 2-(2-{6-[2-(2-hydroxy-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfonaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanimidic acid 2-(2-{6-[2-(2-oxido-5-sulfamoylphenyl)hydrazin-1-ylidene]-5-oxo-7-sulfonaphthalen-2-yl}hydrazin-1-ylidene)-3-oxo-N-phenylbutanecarboximidate chromium

SMILES

[Na+].[Na+].[Na+].[Cr].CC(=O)C(=NNC1=CC=C2C(=C1)C=C(C(=NNC1=C(O)C=CC(=C1)S(N)(=O)=O)C2=O)S(O)(=O)=O)C(O)=NC1=CC=CC=C1.CC(=O)C(=NNC1=CC=C2C(=C1)C=C(C(=NNC1=C([O-])C=CC(=C1)S(N)(=O)=O)C2=O)S(O)(=O)=O)C([O-])=NC1=CC=CC=C1

InChI Identifier

InChI=1S/2C26H22N6O9S2.Cr.3Na/c2*1-14(33)23(26(36)28-16-5-3-2-4-6-16)31-29-17-7-9-19-15(11-17)12-22(43(39,40)41)24(25(19)35)32-30-20-13-18(42(27,37)38)8-10-21(20)34;;;;/h2*2-13,29-30,34H,1H3,(H,28,36)(H2,27,37,38)(H,39,40,41);;;;/q;;;3*+1/p-2

InChI Key

UFKSFYZZWDGNIX-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Benzenesulfonamide
Benzenesulfonyl group
Anilide
Aryl ketone
N-arylamide
Phenylhydrazine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Organosulfonic acid amide
Fatty amide
Monocyclic benzene moiety
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary carboxylic acid amide
Ketone
Carboxamide group
Organic alkali metal salt
Organic transition metal salt
Hydrazone
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen 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	0.011 g/L	ALOGPS
logP	2.09	ALOGPS
logP	2.82	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	4.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	255.93 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	181.8 m³·mol⁻¹	ChemAxon
Polarizability	60.67 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

Not Available

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

73557189

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

Chromate(3-), bis[3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.kappa.O)-7-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-2-naphthalenesulfonato(3-)]-, sodium (1:3) (CHEM009516)

Structure for CHEM009516: Chromate(3-), bis[3-[2-[5-(aminosulfonyl)-2-(hydroxy-.kappa.O)phenyl]diazenyl-.kappa.N1]-4-(hydroxy-.kappa.O)-7-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-2-naphthalenesulfonato(3-)]-, sodium (1:3)