Benzo[a]fluoranthene solution - analytical standard , CAS No.56-55-3

CAS: 56-55-3 Cat. No.: B115087 Molecular Weight: 228.29 Beilstein Registry Number: 1909298 EC Number: 200-280-6

GRADE & PURITY Analytical standard

Synonyms

2,3-Benzphenanthrene | Benz[a]anthracene 100 microg/mL in Acetonitrile | Benzo(b)phenanthrene | NCGC00164242-04 | 1,2-Benzanthracene | 1,2-BENZANTHRACENE [MI] | 1,2-Benzanthrazen [German] | Benzo[a]anthracene | NCGC00254419-01 | B(a)A | MFCD00003599 | Q24

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 3-Benzphenanthrene | Benz[a]anthracene 100 microg/mL in Acetonitrile | Benzo(b)phenanthrene | NCGC00164242-04 | 1, 2-Benzanthracene | 1, 2-BENZANTHRACENE [MI] | 1, 2-Benzanthrazen [German] | Benzo[a]anthracene | NCGC00254419-01 | B(a)A | MFCD00003599 | Q24

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32
• IUPAC Name: benzo[a]anthracene
• InChIKey: DXBHBZVCASKNBY-UHFFFAOYSA-N
• INCHI: 1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
• Isomeric SMILES: C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32
• WGK Germany: 3
• RTECS: CV9275000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 228.29
• Beilstein: 1909298
• Reaxy-Rn: 1909298
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909298&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Anthracenes Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Anthracene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: 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: tetraphenes - ortho-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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

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

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

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

UGT1A7 Tbio UDP-glucuronosyltransferase 1-7 (106 Activities)

Discover Target: UGT1A7

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

Associated Targets(non-human)

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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in hot alcohol.
• Boil Point(°C): 435°C
• Melt Point(°C): 158-159°C
• Molecular Weight: 228.300 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 228.094 Da
• Monoisotopic Mass: 228.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 294.000
• 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

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