Identification

PhytoHub ID
PHUB000238
Name
Coumarin
Systematic Name
Not Available
Synonyms
  • 1,2-Benzopyrone
CAS Number
Not Available
Average Mass
146.145
Monoisotopic Mass
146.036779433
Chemical Formula
C9H6O2
IUPAC Name
2H-1-benzopyran-2-one
InChI Key
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILES
O=C1OC2=CC=CC=C2C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.00e+00 g/l
LogS (ALOGPS)
-2.16
LogP (ALOGPS)
1.72
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
26.3
Refractivity
41.54860000000001
Polarizability
14.362215597078222
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-6.940141845991088
pKa (strongest acidic)
Not Available
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Coumarins and derivatives
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Coumarins and derivatives
Alternative Parent Names
["1-benzopyrans", "Benzenoids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Phenylpropanoids", "a coumarin", "coumarins"]
Substituent Names
["1-benzopyran", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Coumarin", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]

Spectra

Record IDSourceDescriptionView
BML01352MassBankLC-ESI-QTOF Spectrum - 10 ev, unspecifiedView Spectra
BML01359MassBankLC-ESI-QTOF Spectrum - 20 ev, unspecifiedView Spectra
BML01366MassBankLC-ESI-QTOF Spectrum - 40 ev, unspecifiedView Spectra
BML80985MassBankLC-ESI-QTOF Spectrum - -, unspecifiedView Spectra
FIO00033MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
FIO00034MassBankLC-ESI-QTOF Spectrum - 20 eV, unspecifiedView Spectra
FIO00035MassBankLC-ESI-QTOF Spectrum - 30 eV, unspecifiedView Spectra
FIO00036MassBankLC-ESI-QTOF Spectrum - 40 eV, unspecifiedView Spectra
FIO00037MassBankLC-ESI-QTOF Spectrum - 50 eV, unspecifiedView Spectra
JP001132MassBankEI-B Spectrum - -, [M]+*View Spectra
JP007406MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009576MassBankEI-B Spectrum - -, [M]+*View Spectra
PB004701MassBankLC-ESI-QQ Spectrum - 23 eV, unspecifiedView Spectra
PB004702MassBankLC-ESI-QQ Spectrum - 25 eV, unspecifiedView Spectra
PB004703MassBankLC-ESI-QQ Spectrum - 28 eV, unspecifiedView Spectra

Food Sources

No food source information available

Metabolism

No metabolism information available

Back