Identification

PhytoHub ID
PHUB002086
Name
Thymoquinone
Systematic Name
Not Available
Synonyms
  • p-mentha-3,6-diene-2,5-dione
CAS Number
490-91-5
Average Mass
30.07
Monoisotopic Mass
30.046950193
Chemical Formula
C2H6
IUPAC Name
ethane
InChI Key
OTMSDBZUPAUEDD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C2H6/c1-2/h1-2H3
SMILES
CC
Structure

Calculated Properties

Solubility (ALOGPS)
7.26e+01 g/l
LogS (ALOGPS)
0.38
LogP (ALOGPS)
1.44
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
0
Polar Surface Area
0.0
Refractivity
11.0042
Polarizability
4.464031019314363
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Precursor

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Saturated hydrocarbons
Super-class
Hydrocarbons
Sub-class
Alkanes
Direct Parent Name
Alkanes
Alternative Parent Names
Not Available
External Descriptor Annotations
["a small molecule", "alkane"]
Substituent Names
["Acyclic alkane", "Aliphatic acyclic compound", "Alkane"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Black cuminHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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