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Avobenzone

CAT: 0931-T0695-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T0695-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
70356-09-1
Target
Apoptosis, Estrogen Receptor/ERR
Related Pathways
Endocrinology/Hormones, Apoptosis
Purity
0.9914
Bioactivity
Avobenzone is a dibenzoylmethane endocrine disruptor that binds directly to estrogen receptor β, acting as an estrogen agonist. It is one of the most widely used filters in sunscreens for photoprotection of skin in the UV band.
Smiles
C(CC(=O)C1=CC=C(OC)C=C1)(=O)C2=CC=C(C(C)(C)C)C=C2
Molecular Formula
C20H22O3
Molecular Weight
310.39
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Avobenzone

Avobenzone is a member of dihydrochalcones.

CAS Number70356-09-1
PubChem CID51040
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
Molecular FormulaC20H22O3
Molecular Weight310.4
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
CC(C)(C)C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)OC
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
InChIKey
XNEFYCZVKIDDMS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Avobenzone
CAS: 70356-09-1
CID: 51040
Formula: C20H22O3
MW: 310.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.4
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass310.15689456
Monoisotopic Mass310.15689456
Topological Polar Surface Area43.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity405
Isotope Atom Count0
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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B2079-25Avobenzone
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