AhR agonist 6

CAT: 0931-T85605-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T85605-01Size:25 mg

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CAS Number

3033281-96-5

Target

Aryl Hydrocarbon Receptor

Related Pathways

Immunology/Inflammation

Bioactivity

Compound 6, an AhR agonist, selectively activates the aryl hydrocarbon receptor (AhR) with an EC50 of 0.01 nM [1].

Smiles

C(=C/C1=C(F)C=CC=C1)\C2=C(F)C(O)=C(C(C)C)C(O)=C2

Molecular Formula

C17H16F2O2

Molecular Weight

290.3

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

AhR agonist 6

CAS Number	3033281-96-5
PubChem CID	171099507
IUPAC Name	4-fluoro-5-[(E)-2-(2-fluorophenyl)ethenyl]-2-propan-2-ylbenzene-1,3-diol
Molecular Formula	C17H16F2O2
Molecular Weight	290.30
XLogP	4.8
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	21
Formal Charge	0
Complexity	359

SMILES

CC(C)C1=C(C=C(C(=C1O)F)/C=C/C2=CC=CC=C2F)O

InChI

InChI=1S/C17H16F2O2/c1-10(2)15-14(20)9-12(16(19)17(15)21)8-7-11-5-3-4-6-13(11)18/h3-10,20-21H,1-2H3/b8-7+

InChIKey

WIRZVQAWDLZEFE-BQYQJAHWSA-N

Chemical Structure

2D Structure

CAS: 3033281-96-5

CID: 171099507

Formula: C17H16F2O2

MW: 290.30

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	290.30
XLogP3	4.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	290.11183607
Monoisotopic Mass	290.11183607
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	359
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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AhR agonist 6

Chemical Information

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