2-aminophenol sulfate
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
Structure for 2-aminophenol sulfate
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
External Links
- PubChem
- 181670
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 Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (26.00252462,0.8086851699);(39.02292522,0.948776239);(49.00727602,0.9425154251);(53.03857442,0.7661026886);(54.03382302,0.7050699678);(63.01034922,0.6996866848);(64.01817382,0.8974480897);(65.02599842,0.7726031072);(66.03382302,0.8064769545);(67.04164762,0.6883441659);(75.01034922,1.091838923);(76.01817382,1.958588347);(77.02599842,1.423767369);(78.03382302,2.328381769);(79.01783932,1.202193559);(79.04164762,2.750803316);(80.04947222,6.512843555);(80.96408832,2.225143687);(81.03348852,1.301684729);(93.05729682,1.318694149);(107.0365617,2.673347167);(108.0443863,4.669637398);(109.0522109,8.658671156);(159.9824762,1.001477867);(160.9903008,0.7746930958);(161.9981254,0.9838595703);(170.9984599,0.8056281287);(172.0062845,1.897882703);(173.9855494,1.055790069);(188.0011986,1.615570349);(189.0090232,8.239487328) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.00252462,0.7916238338);(39.02292522,1.780536549);(54.03382302,0.6950627272);(64.01817382,0.8645639686);(65.02599842,0.8735492767);(66.03382302,0.6814473427);(67.04164762,0.7632461714);(75.01034922,1.094503079);(76.01817382,1.942741356);(77.02599842,1.41649589);(78.03382302,2.29662963);(79.01783932,1.170199057);(79.04164762,2.745473153);(80.04947222,6.466149535);(80.96408832,2.230573177);(81.03348852,1.255538903);(93.05729682,1.321911845);(107.0365617,2.679964525);(108.0443863,4.564850512);(109.0522109,8.389322336);(145.966827,0.7603229578);(159.9824762,1.004168385);(160.9903008,0.7767904782);(161.9981254,0.9863969349);(170.9984599,0.8075939119);(172.0062845,1.902713484);(172.9777248,0.6707551038);(173.9855494,1.058366263);(188.0011986,1.619512442);(189.0090232,8.272083712);(190.011761,0.6723782383) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (26.00252462,0.7916238338);(39.02292522,1.780536549);(54.03382302,0.6950627272);(64.01817382,0.8645639686);(65.02599842,0.8735492767);(66.03382302,0.6814473427);(67.04164762,0.7632461714);(75.01034922,1.094503079);(76.01817382,1.942741356);(77.02599842,1.41649589);(78.03382302,2.29662963);(79.01783932,1.170199057);(79.04164762,2.745473153);(80.04947222,6.466149535);(80.96408832,2.230573177);(81.03348852,1.255538903);(93.05729682,1.321911845);(107.0365617,2.679964525);(108.0443863,4.564850512);(109.0522109,8.389322336);(145.966827,0.7603229578);(159.9824762,1.004168385);(160.9903008,0.7767904782);(161.9981254,0.9863969349);(170.9984599,0.8075939119);(172.0062845,1.902713484);(172.9777248,0.6707551038);(173.9855494,1.058366263);(188.0011986,1.619512442);(189.0090232,8.272083712);(190.011761,0.6723782383) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (80.96409131,1.044784513);(110.0600403,1.126471707);(163.0059561,0.8734123983);(172.0062905,12.61258363);(172.9903061,12.77424498);(190.0168552,66.93147158) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (80.04947561,2.218237357);(80.96409131,4.248135931);(94.06512568,2.366340066);(108.0443902,3.319278249);(110.0600403,24.77954062);(144.9953914,1.924007268);(172.0062905,22.95142428);(172.9903061,5.380639188);(190.0168552,14.17622863) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02292652,6.056488222);(40.01817548,1.583980169);(49.00727645,9.575816711);(50.00252542,2.397034842);(51.02292652,11.45679125);(53.03857658,4.322928662);(63.02292652,15.09476815);(64.01817548,3.618699795);(65.03857658,1.997954312);(76.01817548,12.16058294);(78.03382555,3.12077099);(80.04947561,4.410045746);(94.06512568,2.927581032);(172.9903061,2.067104688) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (40.01927264,0.3972809083);(80.96518847,1.145329486);(92.05057277,2.112541736);(106.0298373,0.387343405);(108.0454874,6.318044007);(188.0023023,87.90578348) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (40.01927264,3.065787396);(80.96518847,1.709498792);(92.05057277,4.614994267);(106.0298373,5.802144655);(108.0454874,53.65081151);(188.0023023,22.03464316) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (76.01927264,5.166930791);(78.03492271,4.427100174);(80.05057277,18.96977622);(80.96518847,13.21481783);(106.0298373,3.773474064);(108.0454874,36.00854962) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (108.04439,26.01);(108.04439,26.01);(108.04439,26.01);(108.04439,26.01);(108.04439,26.01);(108.04439,26.01);(108.04439,26.01);(110.06004,95.13);(110.06004,95.13);(110.06004,95.13);(110.06004,95.13);(110.06004,95.13);(110.06004,95.13);(110.06004,95.13);(190.01686,100.0);(190.01686,100.0);(190.01686,100.0);(190.01686,100.0);(190.01686,100.0);(190.01686,100.0);(190.01686,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (82.06513,42.92);(108.04439,49.25);(108.04439,49.25);(108.04439,49.25);(108.04439,49.25);(108.04439,49.25);(108.04439,49.25);(108.04439,49.25);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0);(110.06004,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,16.95);(51.02293,38.64);(53.03858,24.74);(63.02293,25.65);(65.03858,79.3);(80.04948,53.35);(92.04948,100.0);(92.04948,100.0);(92.04948,100.0);(94.06513,25.13);(94.06513,25.13);(94.06513,25.13);(94.06513,25.13);(108.04439,19.47);(108.04439,19.47);(108.04439,19.47);(108.04439,19.47);(108.04439,19.47);(108.04439,19.47);(108.04439,19.47) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0);(188.0023,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (40.01927,14.14);(49.00837,15.71);(50.00362,18.52);(64.01927,16.47);(74.00362,15.55);(76.01927,23.87);(78.03492,16.76);(80.96519,62.07);(96.9601,66.29);(144.9601,100.0);(188.0023,17.21);(188.0023,17.21);(188.0023,17.21);(188.0023,17.21);(188.0023,17.21);(188.0023,17.21);(188.0023,17.21) |
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