SynCED: C.I. Direct Brown 95

Record Information

Version

1.0

Creation Date

2016-05-19 01:47:34 UTC

Update Date

2026-04-03 08:26:16 UTC

Accession Number

CHEM004506

Identification

Common Name

C.I. Direct Brown 95

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens General

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(e)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olic acid)	Generator
Copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(e)-2-(2-oxido-5-sulphophenyl)diazen-1-yl]benzene-1,3-bis(olate)	Generator
Copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(e)-2-(2-oxido-5-sulphophenyl)diazen-1-yl]benzene-1,3-bis(olic acid)	Generator

Chemical Formula

C₃₁H₁₈CuN₆Na₂O₉S

Average Molecular Mass

760.100 g/mol

Monoisotopic Mass

758.995 g/mol

CAS Registry Number

16071-86-6

IUPAC Name

copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(E)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olate)

Traditional Name

copper(2+) ion disodium 2-(2-{4'-[2-(3-carboxy-4-oxidophenyl)diazen-1-yl]-[1,1'-biphenyl]-4-yl}diazen-1-yl)-4-[(E)-2-(2-oxido-5-sulfophenyl)diazen-1-yl]benzene-1,3-bis(olate)

SMILES

[Na+].[Na+].[Cu++].OC(=O)C1=C([O-])C=CC(=C1)N=NC1=CC=C(C=C1)C1=CC=C(C=C1)N=NC1=C([O-])C=CC(\N=N\C2=C([O-])C=CC(=C2)S(O)(=O)=O)=C1[O-]

InChI Identifier

InChI=1S/C31H22N6O9S.Cu.2Na/c38-26-12-9-21(15-23(26)31(42)43)34-32-19-5-1-17(2-6-19)18-3-7-20(8-4-18)33-37-29-28(40)14-11-24(30(29)41)35-36-25-16-22(47(44,45)46)10-13-27(25)39;;;/h1-16,38-41H,(H,42,43)(H,44,45,46);;;/q;+2;2*+1/p-4/b34-32?,36-35+,37-33?;;;

InChI Key

HZBTZQVWJPRVDN-NQSQUIFHSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzidines. These are organic compounds containing the benzidine skeleton, made up of a biphenyl ring system substituted at the 4- and 4'-positions with a unsubstituted amine group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Benzidines

Alternative Parents

Substituents

Benzidine
Azobenzene
Benzenesulfonate
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzoic acid
Benzoic acid or derivatives
Arylsulfonic acid or derivatives
Benzoyl
Phenoxide
Vinylogous acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azo compound
Organic alkali metal salt
Organic transition metal salt
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic copper salt
Organic sodium salt
Organic salt
Organosulfur compound
Organooxygen compound
Organonitrogen 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	0.0034 g/L	ALOGPS
logP	4.98	ALOGPS
logP	7.16	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-3.5	ChemAxon
pKa (Strongest Basic)	0.17	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	258.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	222.15 m³·mol⁻¹	ChemAxon
Polarizability	65.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

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

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

C.I. Direct Brown 95 (CHEM004506)

Structure for CHEM004506: C.I. Direct Brown 95