Bentazon - analytical standard , CAS No.25057-89-0

CAS: 25057-89-0 Cat. No.: B114462 Molecular Weight: 240.28 EC Number: 246-585-8

GRADE & PURITY Analytical standard

Synonyms

3-(1-methylethyl)-1H-2,1,3-benzothiadiazin-4(3H)-ol | BRN 0530220 | 3-isopropyl-1H-benzo[c][1,2,6]thiadiazin-4(3H)-one 2,2-dioxide | AKOS015897484 | Basagran KV | BENTAZON [MI] | Bentazone | KBio2_007500 | DTXCID503901 | 2,2-dioxo-3-propan-2-yl-1H-2$l^{6}

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(1-methylethyl)-1H-2, 1, 3-benzothiadiazin-4(3H)-ol | BRN 0530220 | 3-isopropyl-1H-benzo[c][1, 2, 6]thiadiazin-4(3H)-one 2, 2-dioxide | AKOS015897484 | Basagran KV | BENTAZON [MI] | Bentazone | KBio2_007500 | DTXCID503901 | 2, 2-dioxo-3-propan-2-yl-1H-2$l^{6}

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
• IUPAC Name: 2,2-dioxo-3-propan-2-yl-1H-2λ6,1,3-benzothiadiazin-4-one
• InChIKey: ZOMSMJKLGFBRBS-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3
• Isomeric SMILES: CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
• WGK Germany: 2
• RTECS: DK9900000
• Molecular Weight: 240.28
• Reaxy-Rn: 530220
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=530220&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Vinylogous amides Organic sulfuric acids and derivatives Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenoid - Vinylogous amide - Organic sulfuric acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• External Descriptors: benzothiadiazine

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)

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

AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

Discover Target: AHR

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)

Discover Target: RECQL

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)

Zea mays (820 Activities)

Explore this target

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

Phaseolus vulgaris (518 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Melt Point(°C): 137-139°C
• Molecular Weight: 240.280 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 240.057 Da
• Monoisotopic Mass: 240.057 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 385.000
• 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

References

1. Liling Wang, Yanbin Wang, Yuchuan Qin, Yifeng Zhou.  (2023)  Room-temperature synthesis of ionic liquid@covalent organic frameworks for the solid phase extraction and analysis of six herbicides from water samples.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.109497]

2. Liling Wang, Jin Wang, Yanbin Wang, Yuchuan Qin, Yifeng Zhou.  (2023)  Removal of bentazon in water thorough a novel adsorbentprepared by IL@β-cyclodextrin/reduced graphene oxide/multiwall carbon nanotubes.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2023.122705]

3. Siyuan Liu, Jing Liu.  (2024)  An Integrated Approach of Bioassays and Non-Target Screening for the Assessment of Endocrine-Disrupting Activities in Tap Water and Identification of Novel Endocrine-Disrupting Chemicals.  Toxics,  12  (4): (247).  [PMID:38668470] [10.3390/toxics12040247]