Identification

PhytoHub ID
PHUB000252
Name
Xanthotoxol
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.165
Monoisotopic Mass
202.026608673
Chemical Formula
C11H6O4
IUPAC Name
xanthotoxol
InChI Key
JWVYQQGERKEAHW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
SMILES
[H]OC1=C2OC(=O)C([H])=C([H])C2=C([H])C2=C1OC([H])=C2[H]
Structure

Calculated Properties

Solubility (ALOGPS)
7.77e-01 g/l
LogS (ALOGPS)
-2.42
LogP (ALOGPS)
1.90
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
59.67
Refractivity
52.3706
Polarizability
19.008932072653543
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9271450364723006
pKa (strongest acidic)
8.19114208397817
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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