Benzo[a]pyrene-3,6-quinone - CAS 3067-14-9

Name: Benzo[a]pyrene-3,6-quinone
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB055061
Product Name:	Benzo[a]pyrene-3,6-quinone
CAS:	3067-14-9
Synonyms:	Benzo[a]pyrene-3,6-dione; 3,6-Dihydrobenzo[a]pyrene-3,6-dione

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Computed Properties

IUPAC Name:	benzo[a]pyrene-3,6-dione
Description:	Benzo[a]pyrene-3,6-quinone is a metabolite of Benzopyrene (B205800) and is able to induce epidermal growth factor receptor (EGFR) cell signaling in human mammary epithelial cells. Also highly mutagenic and carcinogenic.
Molecular Weight:	282.29
Molecular Formula:	C20H10O2
Canonical SMILES:	C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C=CC5=O)C2=O
InChI:	InChI=1S/C20H10O2/c21-17-10-6-11-5-7-13-12-3-1-2-4-14(12)20(22)16-9-8-15(17)18(11)19(13)16/h1-10H
InChI Key:	MYRYNZSMCVOJHZ-UHFFFAOYSA-N
Melting Point:	>220°C (dec.)
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	Light Red to Red Solid
Storage:	-20°C
References:	Rodriguez-Fragoso, L., et al. Toxicol. Appl. Pharm., 235, 321 (2009); Sen, S., et al. Chem. Res. Toxicol., 25, 2117 (2012).

Publication Number	Title	Priority Date
CN-112798695-A	Method for simultaneously detecting benzo [ a ] pyrene and metabolite thereof and application thereof	20191114
WO-2021093870-A1	Method for simultaneously detecting benzo[a]pyrene and metabolite thereof and application thereof	20191114
EP-3287136-A1	Composition for preventing or treating cell damage including youngia denticulata extract	20160818
US-2018050225-A1	Composition for preventing or treating cell damage including youngia denticulata extract	20160818
US-2017121746-A1	Method For Preparing Nicotinamide Riboside	20151028
EP-2922562-A1	Cd44v6-derived peptides for treating breast cancers	20121121
JP-2016501856-A	CD44V6-derived peptides for treating breast cancer	20121121
US-2016024152-A1	CD44V6-Derived Peptides for Treating Breast Cancer	20121121
US-9586994-B2	CD44V6-derived peptides for treating breast cancer	20121121
WO-2014079931-A1	Cd44v6-derived peptides for treating breast cancers	20121121

PMID	Publication Date	Title	Journal
22717264	20120801	Acute changes in pulse pressure in relation to constituents of particulate air pollution in elderly persons	Environmental research
22147271	20120201	Selective accurate-mass-based analysis of 11 oxy-PAHs on atmospheric particulate matter by pressurized liquid extraction followed by high-performance liquid chromatography and magnetic sector mass spectrometry	Analytical and bioanalytical chemistry
22312421	20120101	Potent phototoxicity of marine bunker oil to translucent herring embryos after prolonged weathering	PloS one
21910479	20111219	Specificity of human aldo-keto reductases, NAD(P)H:quinone oxidoreductase, and carbonyl reductases to redox-cycle polycyclic aromatic hydrocarbon diones and 4-hydroxyequilenin-o-quinone	Chemical research in toxicology
19713358	20091101	Functional characterization of human cytochrome P450 2S1 using a synthetic gene-expressed protein in Escherichia coli	Molecular pharmacology
19166869	20090315	EGF-receptor phosphorylation and downstream signaling are activated by benzo[a]pyrene 3,6-quinone and benzo[a]pyrene 1,6-quinone in human mammary epithelial cells	Toxicology and applied pharmacology
19182432	20090201	Multiphoton spectral analysis of benzo[a]pyrene uptake and metabolism in breast epithelial cell lines	The Journal of toxicological sciences
17825309	20071012	Method development and validation for optimized separation of benzo[a]pyrene-quinone isomers using liquid chromatography-mass spectrometry and chemometric response surface methodology	Journal of chromatography. A
17442277	20070601	Benzo[a]pyrene-3,6-dione inhibited VEGF expression through inducing HIF-1alpha degradation	Biochemical and biophysical research communications
17466351	20070601	Activation of dioxin response element (DRE)-associated genes by benzo(a)pyrene 3,6-quinone and benzo(a)pyrene 1,6-quinone in MCF-10A human mammary epithelial cells	Toxicology and applied pharmacology

Complexity:	548
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	282.068079557
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	282.068079557
Rotatable Bond Count:	0
Topological Polar Surface Area:	34.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.3

Benzo[a]pyrene-3,6-quinone - CAS 3067-14-9

Technical Data

Patents

Literatures

Computed Properties

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