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Avobenzone-13C, d3

CAT: 0804-HY-B0316S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0316S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Avobenzone-13C, d3 is the 13C- and deuterium labeled Avobenzone. Avobenzone, a dibenzoylmethane compound, is one of the most widely used filters in sunscreens for skin photoprotection in the UVA band. Avobenzone is an endocrine disruptor that directly binds to estrogen receptor β and acts as an estrogen agonist[1][2].
CAS Number
2933758-47-3
UNSPSC
12352005
Target
Apoptosis; Estrogen Receptor/ERR; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Apoptosis; Others; Vitamin D Related/Nuclear Receptor
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
O=C(C1=CC=C(C=C1)O[13C]([2H])([2H])[2H])CC(C2=CC=C(C=C2)C(C)(C)C)=O
Molecular Formula
C19 13CH19D3O3
Molecular Weight
314.40
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-223.|[2]Ahn S, An S, et al. A long-wave UVA filter avobenzone induces obesogenic phenotypes in normal human epidermal keratinocytes and mesenchymal stem cells. Arch Toxicol. 2019;93 (7) :1903-1915.|[3]Kojić M, et al. A new insight into the photochemistry of avobenzone in gas phase and acetonitrile from ab initio calculations. Phys Chem Chem Phys. 2016;18 (32) :22168-22178.|[4]Schreurs RH, et al. Interaction of polycyclic musks and UV filters with the estrogen receptor (ER), androgen receptor (AR), and progesterone receptor (PR) in reporter gene bioassays. Toxicol Sci. 2005;83 (2) :264-272.|[5]Yang C, et al. Avobenzone suppresses proliferative activity of human trophoblast cells and induces apoptosis mediated by mitochondrial disruption. Reprod Toxicol. 2018;81:50-57.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Avobenzone-13C,d3
CAS Number2933758-47-3
PubChem CID163322509
IUPAC Name1-(4-tert-butylphenyl)-3-[4-(trideuterio(113C)methoxy)phenyl]propane-1,3-dione
Molecular FormulaC20H22O3
Molecular Weight314.4
XLogP4.8
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity405
SMILES
[2H][13C]([2H])([2H])OC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C20H22O3/c1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15/h5-12H,13H2,1-4H3/i4+1D3
InChIKey
XNEFYCZVKIDDMS-JGWVFYFMSA-N
Chemical Structure
2D Structure
2D structure of Avobenzone-13C,d3
CAS: 2933758-47-3
CID: 163322509
Formula: C20H22O3
MW: 314.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.4
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass314.17907963
Monoisotopic Mass314.17907963
Topological Polar Surface Area43.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity405
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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