Halazone - ≥90% , CAS No.80-13-7

CAS: 80-13-7 Cat. No.: H157083 Molecular Weight: 270.08 EC Number: 201-253-1

GRADE & PURITY ≥90%

Synonyms

D90842 | halazone | KBio2_001319 | NSC60717 | NSC757053 | NSC-757053 | Tox21_111104_1 | Cloritines | Pentocid | SPBio_000739 | Spectrum2_000670 | Benzoic acid, 4-((dichloroamino)sulfonyl)- | Halazon | BSPBio_002094 | DTXSID9025370 | MFCD00045858 | Zeptabs

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Product description：

Halazone is an atypical antimicrobial sulfonamide derivative and a carbonic anhydrase II inhibitor with a Kd value of 1.45 µM. Halazone protects sodium channels from inactivation. Halazone is widely used for disinfection of drinking water.

Specifications

Synonyms

D90842 | halazone | KBio2_001319 | NSC60717 | NSC757053 | NSC-757053 | Tox21_111104_1 | Cloritines | Pentocid | SPBio_000739 | Spectrum2_000670 | Benzoic acid, 4-((dichloroamino)sulfonyl)- | Halazon | BSPBio_002094 | DTXSID9025370 | MFCD00045858 | Zeptabs

Specifications & Purity

≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl
• IUPAC Name: 4-(dichlorosulfamoyl)benzoic acid
• InChIKey: XPDVQPODLRGWPL-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl2NO4S/c8-10(9)15(13,14)6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
• Isomeric SMILES: C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl
• RTECS: DG8050000
• UN Number: 1479
• Packing Group: I
• Molecular Weight: 270.08
• Reaxy-Rn: 2740018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2740018&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzoic acids Benzenesulfonyl compounds Benzoyl derivatives Organosulfonic acids and derivatives Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoic acid or derivatives - Benzoic acid - Benzenesulfonyl group - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)

Discover Target: KMT2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water; Slightly soluble in Chloroform
• Sensitivity: Moisture sensitive
• Molecular Weight: 270.090 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 268.932 Da
• Monoisotopic Mass: 268.932 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 329.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1