Identification

PhytoHub ID
PHUB000251
Name
Xanthotoxin
Synonyms
  • 8-Methoxypsoralen
  • Ammoidin
  • Methoxsalen
CAS Number
Not Available
Average Mass
216.192
Monoisotopic Mass
216.042258738
Chemical Formula
C12H8O4
IUPAC Name
methoxsalen
InChI Key
QXKHYNVANLEOEG-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
SMILES
COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
Structure

Calculated Properties

Solubility (ALOGPS)
1.64e-01 g/l
LogS (ALOGPS)
-3.12
LogP (ALOGPS)
2.10
Hydrogen Acceptors
2
Hydrogen Donors
0
Rotatable Bond Count
1
Polar Surface Area
48.67
Refractivity
56.852900000000005
Polarizability
20.978883414920794
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9251351971985664
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
BML00961MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML00970MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML00979MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80645MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
PB006122MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
PB006163MassBankLC-ESI-QTOF Spectrum - 15 eV, unspecifiedView Spectra
PB006164MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

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