Chlorendic Acid - ≥98% , CAS No.115-28-6

CAS: 115-28-6 Cat. No.: H129143 Fórmula: C₉H₄Cl₆O₄ Peso molecular: 388.84 Beilstein Registry Number: 1892213 Número EC: 204-078-9

CALIDAD & PUREZA ≥98%

Synonyms

Bicyclo[2.2.1]-5-heptene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro- | D90788 | Tox21_202339 | EINECS 204-078-9 | HET acid | Kyselina het [Czech] | NCI-C55072 | 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid | C19204 | NSC-22225 |

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

Bicyclo[2.2.1]-5-heptene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro- | D90788 | Tox21_202339 | EINECS 204-078-9 | HET acid | Kyselina het [Czech] | NCI-C55072 | 1,4,5,6,7,7-Hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid | C19204 | NSC-22225 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488180741

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180741

Sonrisas canónicas

C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O

IUPAC Name

1,4,5,6,7,7-hexachlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid

InChIKey

DJKGDNKYTKCJKD-UHFFFAOYSA-N

INCHI

1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)

Isómeros SMILES

C1(C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)O)C(=O)O

WGK Alemania

3

RTECS

RB9000000

Peso molecular

388.84

Beilstein

1892213

Reaxy-Rn

1892213

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1892213&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Vinyl chlorides Chloroalkenes Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Carboxylic acid - Vinyl chloride - Vinyl halide - Haloalkene - Chloroalkene - Alkyl chloride - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• External Descriptors: organochlorine compound - dicarboxylic acid - bridged compound

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

Objetivos asociados (humanos)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

ACP1 Tchem Low molecular weight phosphotyrosine protein phosphatase (1161 Activities)

Discover Target: ACP1

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POLK Tbio DNA polymerase kappa (8653 Activities)

Discover Target: POLK

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POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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

Objetivos asociados (no humanos)

Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in Methanol almost transparency
• Punto de fusión (°C): 239-242°C
• Peso molecular: 388.800 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 387.821 Da
• Monoisotopic Mass: 385.824 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 487.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 115-28-6, the molecular formula is C9H4Cl6O4, and the molecular weight is 388.84 g/mol. InChIKey DJKGDNKYTKCJKD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.