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Benzophenone-2

CAT: 0931-T211476-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T211476-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
131-55-5
Target
Others, Estrogen Receptor/ERR
Related Pathways
Others, Endocrinology/Hormones
Bioactivity
Benzophenone-2 (2,2',4,4'-Tetrahydroxybenzophenone) is an endocrine disruptor that targets the pregnane X receptor (PXR) and estrogen receptor α (ERα) . It modulates the expression of cytochrome P450 3A (CYP3A) by activating PXR. Benzophenone-2 is promising for research in UV filters.
Smiles
O=C(C1=CC=C(O)C=C1O)C2=CC=C(O)C=C2O
Molecular Formula
C13H10O5
Molecular Weight
246.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2,2',4,4'-Tetrahydroxybenzophenone
CAS Number131-55-5
PubChem CID8571
IUPAC Namebis(2,4-dihydroxyphenyl)methanone
Molecular FormulaC13H10O5
Molecular Weight246.21
XLogP2.4
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity278
SMILES
C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O
InChI
InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
InChIKey
WXNRYSGJLQFHBR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2',4,4'-Tetrahydroxybenzophenone
CAS: 131-55-5
CID: 8571
Formula: C13H10O5
MW: 246.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.21
XLogP32.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass246.05282342
Monoisotopic Mass246.05282342
Topological Polar Surface Area98 Ų
Heavy Atom Count18
Formal Charge0
Complexity278
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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