metabolite

Showing entry for 2-aminophenol sulfate

Identification

PhytoHub ID
PHUB002395
Name
2-aminophenol sulfate
Systematic Name
(2-aminophenyl) hydrogen sulfate
Synonyms
  • (2-aminophenyl) hydrogen sulfate
  • (2-aminophenyl)oxidanesulfonic acid
  • 2-aminophenol hydrogen sulfate
  • 2-aminophenyl hydrogen sulfate
  • Anilinbisulfat
  • o-aminophenol hydrogen sulfate
  • Phenol, 2-amino-, 1-(hydrogen sulfate)
  • sulfuric acid mono-(2-aminophenyl ester)
CAS Number
40712-56-9
Average Mass
189.19
Monoisotopic Mass
189.009578883
Chemical Formula
C6H7NO4S
IUPAC Name
(2-aminophenyl)oxidanesulfonic acid
InChI Key
VSTZVCJQGSLNLL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C6H7NO4S/c7-5-3-1-2-4-6(5)11-12(8,9)10/h1-4H,7H2,(H,8,9,10)
SMILES
NC1=CC=CC=C1OS(O)(=O)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.60e+00 g/l
LogS (ALOGPS)
-1.53
LogP (ALOGPS)
-1.32
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
89.62
Refractivity
42.731100000000005
Polarizability
16.224471850955467
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
2.5052670421808143
pKa (strongest acidic)
-2.9103730806498582
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Miscellaneous phytochemical metabolites
Class
Miscellaneous phytochemical metabolites
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organic sulfuric acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Arylsulfates
Direct Parent Name
Phenylsulfates
Alternative Parent Names
["Aniline and substituted anilines", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Primary amines", "Sulfuric acid monoesters"]
External Descriptor Annotations
Not Available
Substituent Names
["Amine", "Aniline or substituted anilines", "Aromatic homomonocyclic compound", "Benzenoid", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenoxy compound", "Phenylsulfate", "Primary amine", "Sulfate-ester", "Sulfuric acid ester", "Sulfuric acid monoester"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-87ec792bd7ab3a4f29532017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022c-1900000000-c484a760a11ae13736a82017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0imj-9000000000-702528c360b9377629232017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-80e592cce08243c473cc2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-c03a275540c91f10c5402017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a59-9800000000-960f85b1c1cf8ac1cd9a2017-10-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01ox-0900000000-101247bd1628479fb3322021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-2900000000-5c4611fb9ac8308c0ad12021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-9000000000-f388a0eeba38850de1722021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-b6f9037854025da5e78a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-b6f9037854025da5e78a2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000y-9400000000-eefd223f43b7ee44b2622021-09-22View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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