ContaminantDB: bis[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid]

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:26:33 UTC

Update Date

2016-11-09 01:23:22 UTC

Accession Number

CHEM045557

Identification

Common Name

bis[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid]

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-[(6-Chloro-4-imino-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[(e)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonate	Generator
5-[(6-Chloro-4-imino-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[(e)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulphonate	Generator
5-[(6-Chloro-4-imino-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[(e)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulphonic acid	Generator

Chemical Formula

C₁₉H₁₃ClN₈O₁₀S₂

Average Molecular Mass

612.930 g/mol

Monoisotopic Mass

611.988 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-[(6-chloro-4-imino-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

Traditional Name

5-[(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[(E)-2-(2-hydroxy-5-nitrophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

SMILES

OC1=C(C=C(C=C1)N(=O)=O)\N=N\C1=C(O)C2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)N=C1NC(Cl)=NC(=N)N1

InChI Identifier

InChI=1S/C19H13ClN8O10S2/c20-17-23-18(21)25-19(24-17)22-11-6-9(39(33,34)35)3-7-4-13(40(36,37)38)15(16(30)14(7)11)27-26-10-5-8(28(31)32)1-2-12(10)29/h1-6,29-30H,(H,33,34,35)(H,36,37,38)(H3,21,22,23,24,25)/b27-26+

InChI Key

LHEVLMRYPUXYKU-CYYJNZCTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
1-naphthol
Nitrophenol
1-sulfo,2-unsubstituted aromatic compound
Nitrobenzene
Arylsulfonic acid or derivatives
Nitroaromatic compound
Chloro-s-triazine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Halo-s-triazine
Phenol
1,3,5-triazine
Triazine
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Heteroaromatic compound
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitro compound
C-nitro compound
Azo compound
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
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	0.15 g/L	ALOGPS
logP	0.51	ALOGPS
logP	1.5	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-3.1	ChemAxon
pKa (Strongest Basic)	0.96	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	292.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.34 m³·mol⁻¹	ChemAxon
Polarizability	54.49 Å³	ChemAxon
Number of Rings	4	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	splash10-03di-0200398000-4691b591601d25fd549b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0301290000-2c42716cbce5cd2df070	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxu-9802110000-87e276947b447cd31e18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0500192000-974dc26966f28cb1a0f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9501374000-eb8c3497c082f2ee71f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufr-4901100000-8e2b50d3229afdd323cd	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

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

Not Available

bis[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid] (CHEM045557)

Structure for CHEM045557: bis[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid]