Benzo(b)fluoranthene standard solution - 2000μg/ml in Toluene , CAS No.205-99-2

CAS: 205-99-2 Cat. No.: B141126 Fórmula: C₂₀H₁₂ Peso molecular: 252.31 Beilstein Registry Number: 1872553 Número CE: 205-911-9

GRADE & PURITY 2000μg/ml in Toluene

Synonyms

3,4-Benz(e)acephenanthrylene | 3,4-Benzofluoranthrene | benz[e]acephenanthrylen | BENZO(B)FLUORANTHENE [IARC] | CCRIS 72 | FTOVXSOBNPWTSH-UHFFFAOYSA-N | NCGC00090866-03 | DTXCID903907 | BRN 1872553 | DTXSID0023907 | 4,5-Benzofluoranthene | B(b)F | Tox21_3

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

3,4-Benz(e)acephenanthrylene | 3,4-Benzofluoranthrene | benz[e]acephenanthrylen | BENZO(B)FLUORANTHENE [IARC] | CCRIS 72 | FTOVXSOBNPWTSH-UHFFFAOYSA-N | NCGC00090866-03 | DTXCID903907 | BRN 1872553 | DTXSID0023907 | 4,5-Benzofluoranthene | B(b)F | Tox21_3

Especificações e pureza

2000μg/ml in Toluene

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Pubchem Sid

528775265

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528775265

Sorrisos canónicos

C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1

IUPAC Name

pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene

InChIKey

FTOVXSOBNPWTSH-UHFFFAOYSA-N

INCHI

1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

SMILES isoméricas

C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1

WGK Alemanha

3

Número UN

2811

Grupo de embalagem

I

Peso molecular

252.31

Beilstein

1872553

Reaxy-Rn

1872553

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1872553&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Naphthalene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• External Descriptors: ortho- and peri-fused polycyclic arene

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

Alvos associados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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VDR Tclin Vitamin D receptor (26531 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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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

TNF Tclin TNF-alpha (1897 Activities)

Discover Target: TNF

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

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CASP1 Tchem Caspase-1 (6235 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

Discover Target: HIF1A

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

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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)

Discover Target: L3MBTL1

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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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

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Alvos associados (não humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Plasmodium falciparum (966862 Activities)

Explore this target

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lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Discover Target: Nfe2l2

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Ponto de inflamação (°C): -18 °C
• Ponto de ebulição (°C): 481°C
• Ponto de fusão (°C): 163-165°C
• Peso molecular: 252.300 g/mol
• XLogP3: 6.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 252.094 Da
• Monoisotopic Mass: 252.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 372.000
• 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