ContaminantDB: p-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:09:40 UTC

Update Date

2016-11-09 01:23:19 UTC

Accession Number

CHEM045354

Identification

Common Name

p-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

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
4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]benzene-1-sulfonate	Generator
4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]benzene-1-sulphonate	Generator
4-[(4,6-Dichloro-1,3,5-triazin-2-yl)amino]benzene-1-sulphonic acid	Generator

Chemical Formula

C₉H₆Cl₂N₄O₃S

Average Molecular Mass

321.130 g/mol

Monoisotopic Mass

319.954 g/mol

CAS Registry Number

16110-89-7

IUPAC Name

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzene-1-sulfonic acid

Traditional Name

4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid

SMILES

OS(=O)(=O)C1=CC=C(NC2=NC(Cl)=NC(Cl)=N2)C=C1

InChI Identifier

InChI=1S/C9H6Cl2N4O3S/c10-7-13-8(11)15-9(14-7)12-5-1-3-6(4-2-5)19(16,17)18/h1-4H,(H,16,17,18)(H,12,13,14,15)

InChI Key

JDBGDMZILOWAHV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Arylsulfonic acid or derivatives
Aniline or substituted anilines
Amino-1,3,5-triazine
Chloro-s-triazine
Halo-s-triazine
Aminotriazine
Triazine
Aryl chloride
Aryl halide
1,3,5-triazine
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Organosulfonic acid
Secondary amine
Organoheterocyclic compound
Azacycle
Amine
Organosulfur compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.055 g/L	ALOGPS
logP	1.5	ALOGPS
logP	0.66	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.57 m³·mol⁻¹	ChemAxon
Polarizability	27.84 Å³	ChemAxon
Number of Rings	2	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, Negative	splash10-014i-0239000000-fb8af7ba20f55f68d5d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0319000000-5f92020d9967a9cfb48a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2930000000-77c68a481974f95229cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-f586a63f3dfabbaecae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-0539000000-ecdb155feb69d5b32b42	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9220000000-530dbe132ca57626cb85	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

27687

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

p-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid (CHEM045354)

Structure for CHEM045354: p-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid