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 EC: 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

Especificaciones y pureza

2000μg/ml in Toluene

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

Pubchem Sid

528775265

Pubchem Sid Url

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

Sonrisas canónicas

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

Isómeros SMILES

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

WGK Alemania

3

Número ONU

2811

Grupo de embalaje

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
    • Clase Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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

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)

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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)

Discover Target: NR1H4

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

Discover Target: NFKB1

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

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

Discover Target: L3MBTL1

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

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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Objetivos asociados (no 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

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°C): -18 °C
• Punto de ebullición (°C): 481°C
• Punto de fusión (°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