GRADE & PURITY Moligand™, 1000ug/ml in Acetone

Synonyms

NCGC00254614-01 | 5-19-07-00251 (Beilstein Handbook Reference) | FT-0602928 | Karboxyn | Vitavax 100 | Vitavax 735D | 1, 5,6-dihydro-2-methyl- | SCHEMBL18392 | Carboxin [ISO] | CARBOXIN [MI] | CHEBI:3405 | 1, 2,3-dihydro-5-carboxanilido-6-methyl- | FS-301

Storage

Room temperature

Shipped In

Normal

Overview

Pesticides Single Component Standards

Specifications

Synonyms

NCGC00254614-01 | 5-19-07-00251 (Beilstein Handbook Reference) | FT-0602928 | Karboxyn | Vitavax 100 | Vitavax 735D | 1, 5, 6-dihydro-2-methyl- | SCHEMBL18392 | Carboxin [ISO] | CARBOXIN [MI] | CHEBI:3405 | 1, 2, 3-dihydro-5-carboxanilido-6-methyl- | FS-301

Specifications & Purity

Moligand™, 1000ug/ml in Acetone

Storage

Room temperature

Shipped In

Normal

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
• IUPAC Name: 6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
• InChIKey: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)
• Isomeric SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2
• Molecular Weight: 235.3
• Reaxy-Rn: 983249
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=983249&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Oxathiins Vinylogous esters Thioenol ethers Secondary carboxylic acid amides Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - 1,4-oxathiin - Vinylogous ester - Carboxamide group - Secondary carboxylic acid amide - Thioenolether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• External Descriptors: an amide

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)

PTH1R Tclin Parathyroid hormone receptor (47172 Activities)

Discover Target: PTH1R

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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microRNA 21 (64692 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

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Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Oculimacula yallundae (312 Activities)

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Plasmodium falciparum (966862 Activities)

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Fusarium oxysporum (3998 Activities)

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Trypanosoma cruzi (99888 Activities)

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Puccinia recondita (281 Activities)

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L6 (7924 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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

Discover Target: Nfe2l2

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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Fusarium graminearum (1554 Activities)

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Cytospora (178 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 100°C
• Melt Point(°C): 93-95°C
• Molecular Weight: 235.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 235.067 Da
• Monoisotopic Mass: 235.067 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 295.000
• 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. Yuhang Liu, Yi Zhang, Pran Gopal Karmaker, Yuting Tang, Lilei Zhang, Feng Huo, Ya Wang, Xiupei Yang.  (2022)  Dual-Color 2D Lead–Organic Framework with Two-Fold Interlocking Structures for the Detection of Nitrofuran Antibiotics and 2,6-Dichloro-4-nitroaniline.  ACS Applied Materials & Interfaces,      [PMID:36342338] [10.1021/acsami.2c15440]

2. Zhang Heng, Zhu Zhangling, Peng Mengqi, Liu Sijie, Gong Xiao, Chen Tian, Hu Qingwen, Li Linyun, Dun-zhu Zha-xi, Drol-ga Lha-zom, Sun Yi.  (2025)  Agricultural SDHIs Induce Azole Resistance in Aspergillus fumigatus via Mitochondrial Sdh1 Suppression.  MYCOPATHOLOGIA,  190  (5): (1-16).  [PMID:40952433] [10.1007/s11046-025-00992-0]