Xanthotoxol

CAT: 0926-FX09864-02Size: 2 gDry Ice: NoHazardous: No

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CAT#:0926-FX09864-02Size:2 g

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CAS Number

2009-24-7

Synonyms

8-Hydroxypsoralene;8-Hydroxyfuranocoumarin

MDL Number

MFCD00017408

Smiles

C1=CC (=O) OC2=C (C3=C (C=CO3) C=C21) O

Molecular Formula

C11H6O4

Molecular Weight

202.16 g/mol

Controlled

Chemical Information

Xanthotoxol

Xanthotoxol is an 8-hydroxyfurocoumarin.

CAS Number	2009-24-7
PubChem CID	65090
IUPAC Name	9-hydroxyfuro[3,2-g]chromen-7-one
Molecular Formula	C11H6O4
Molecular Weight	202.16
XLogP	1.6
Topological Polar Surface Area	59.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	15
Formal Charge	0
Complexity	312

SMILES

C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)O

InChI

InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H

InChIKey

JWVYQQGERKEAHW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2009-24-7

CID: 65090

Formula: C11H6O4

MW: 202.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	202.16
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	202.02660867
Monoisotopic Mass	202.02660867
Topological Polar Surface Area	59.7 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	312
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes