Hydroquinone
Showing entry for Hydroquinone
Identification
- PhytoHub ID
- PHUB001307
- Name
- Hydroquinone
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 110.112
- Monoisotopic Mass
- 110.036779433
- Chemical Formula
- C6H6O2
- IUPAC Name
- benzene-1,4-diol
- InChI Key
- QIGBRXMKCJKVMJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
- SMILES
OC1=CC=C(O)C=C1
- Structure
Structure for Hydroquinone
Calculated Properties
- Solubility (ALOGPS)
- 9.55e+01 g/l
- LogS (ALOGPS)
- -0.06
- LogP (ALOGPS)
- 0.71
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 40.46
- Refractivity
- 30.019799999999996
- Polarizability
- 10.75170676043929
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -5.887165947200476
- pKa (strongest acidic)
- 9.676283592749463
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 17594
- PubChem
- 785
- Chemistry Dashboard
- DTXSID7020716
- KNApSAcK
- C00002656
- MetaboLights
- MTBLC17594
- Phenol-Explorer
- 660
- PeakForestCompound
- 000804
Taxonomy as Metabolite
- Family
- (Poly)phenol metabolites
- Class
- Miscellaneous polyphenol metabolites
- Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Arbutin | Polyphenols | Miscellaneous polyphenols | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Phenols
- Super-class
- Benzenoids
- Sub-class
- Benzenediols
- Direct Parent Name
- Hydroquinones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Organooxygen compounds"]
- External Descriptor Annotations
- ["a benzenediol", "an electron-transfer-related quinol", "benzenediol", "hydroquinones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Hydroquinone", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
|---|---|---|---|---|---|---|
| GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=Unknown | positive | Not Available | View Spectrum | |
| GC-MS | EI-B | instrument=HITACHI M-80A | positive | Not Available | View Spectrum | |
| GC-MS | GC-MS | Not Available | Not Available | Not Available | View Spectrum | |
| GC-MS | GC-EI-TOF | instrument=Leco Pegasus IV | positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(O[Si](C)(C)C)C=C1) | Positive | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
| LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 10V | View Spectrum | |
| LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 25V | View Spectrum | |
| LC-MS/MS | Quattro_QQQ | delivery=Flow_Injection analyzer=Triple_Quad | Positive | 40V | View Spectrum | |
| LC-MS/MS | EI-B (Unknown) | Not Available | Positive | V | View Spectrum | |
| LC-MS/MS | Not Available | instrument=Q-Exactive Plus | negative | V | View Spectrum | |
| LC-MS/MS | Not Available | instrument=Q-Exactive Plus | positive | V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Positive | 10V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 20V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 40V | View Spectrum | |
| LC-MS/MS | Not Available | Not Available | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum | |
| Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum |
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Arbutin | Pear | Fruit, Pomes | Publications | Show | |
| Arbutin | Sweet marjoram | Herbs and Spices | Publications | Show | |
| Arbutin | Wheat germ | Cereals and cereal products | Publications | Show | |
| Arbutin | Whole wheat bread | Cereals and cereal products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Arbutin | Hydroquinone | human | plasma, urine | Not Available | Not Available | Not Available | Not Available | C6H6O2 | 110.036779433 | Publications |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|