Metabolite 4- aminophenol

Name

4- aminophenol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 109.1259
Monoisotopic: 109.052763851

Chemical Formula

C₆H₇NO

InChI Key

PLIKAWJENQZMHA-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2

IUPAC Name

4-aminophenol

SMILES

NC1=CC=C(O)C=C1

Reactions

Phenazopyridine

Aniline
- Aniline
  
  4- aminophenol
  - 4- aminophenol
    
    N-acetyl-4-Aminophenol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-5900000000-e64da39e73e3c0ea696c
GC-MS Spectrum - EI-B	GC-MS	splash10-0a4i-6900000000-9c5bfea7a6ff3c845001
GC-MS Spectrum - EI-B	GC-MS	splash10-0pe9-9300000000-8ff47e2157f6fbfe6754
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0f79-1890000000-c8247060f46131c693d1
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-03di-1927000000-b873199d9ac85605a4df
Mass Spectrum (Electron Ionization)	MS	splash10-0a4i-9700000000-00bffb48fd955696bccc
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-03di-3900000000-906f96b14dfdad2310de
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-014i-9000000000-d56be0077647bc66e962
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-014i-9000000000-937794addf5b73c988e9
LC-MS/MS Spectrum - LC-ESI-QFT , positive	LC-MS/MS	splash10-03di-2900000000-1d20b6ad92e8fe4dcb55
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-a2ef24cd14bbf8c49606
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-ea750b6a10fc13f3c066
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-d37b97126a4b39ba00dc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9200000000-6c891e0770ce17242145
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-9000000000-d8db8e3525657ba599cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-f9d4276d688d73c49b8b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-a2ef24cd14bbf8c49606
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-ea750b6a10fc13f3c066
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9200000000-6c891e0770ce17242145
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-d37b97126a4b39ba00dc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-f9d4276d688d73c49b8b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-9000000000-d8db8e3525657ba599cc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-a2ef24cd14bbf8c49606
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-ea750b6a10fc13f3c066
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9200000000-6c891e0770ce17242145
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2900000000-d37b97126a4b39ba00dc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-9000000000-f9d4276d688d73c49b8b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-9000000000-d8db8e3525657ba599cc
1H NMR Spectrum	1D NMR	Not Applicable
1H NMR Spectrum	1D NMR	Not Applicable
13C NMR Spectrum	1D NMR	Not Applicable
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	116.7574819	predicted	DarkChem Lite v0.1.0
[M-H]-	116.9490819	predicted	DarkChem Lite v0.1.0
[M-H]-	116.7430819	predicted	DarkChem Lite v0.1.0
[M-H]-	119.100075	predicted	DeepCCS 1.0 (2019)
[M-H]-	116.7574819	predicted	DarkChem Lite v0.1.0
[M-H]-	116.9490819	predicted	DarkChem Lite v0.1.0
[M-H]-	116.7430819	predicted	DarkChem Lite v0.1.0
[M-H]-	116.7574819	predicted	DarkChem Lite v0.1.0
[M-H]-	116.9490819	predicted	DarkChem Lite v0.1.0
[M-H]-	116.7430819	predicted	DarkChem Lite v0.1.0
[M-H]-	119.100075	predicted	DeepCCS 1.0 (2019)
[M-H]-	119.100075	predicted	DeepCCS 1.0 (2019)
[M+H]+	117.6470819	predicted	DarkChem Lite v0.1.0
[M+H]+	117.6059819	predicted	DarkChem Lite v0.1.0
[M+H]+	117.6477819	predicted	DarkChem Lite v0.1.0
[M+H]+	122.36981	predicted	DeepCCS 1.0 (2019)
[M+H]+	117.6470819	predicted	DarkChem Lite v0.1.0
[M+H]+	117.6059819	predicted	DarkChem Lite v0.1.0
[M+H]+	117.6477819	predicted	DarkChem Lite v0.1.0
[M+H]+	117.6470819	predicted	DarkChem Lite v0.1.0
[M+H]+	117.6059819	predicted	DarkChem Lite v0.1.0
[M+H]+	117.6477819	predicted	DarkChem Lite v0.1.0
[M+H]+	122.36981	predicted	DeepCCS 1.0 (2019)
[M+H]+	122.36981	predicted	DeepCCS 1.0 (2019)
[M+Na]+	117.0863819	predicted	DarkChem Lite v0.1.0
[M+Na]+	116.8640819	predicted	DarkChem Lite v0.1.0
[M+Na]+	116.8988819	predicted	DarkChem Lite v0.1.0
[M+Na]+	130.97664	predicted	DeepCCS 1.0 (2019)
[M+Na]+	117.0863819	predicted	DarkChem Lite v0.1.0
[M+Na]+	116.8640819	predicted	DarkChem Lite v0.1.0
[M+Na]+	116.8988819	predicted	DarkChem Lite v0.1.0
[M+Na]+	117.0863819	predicted	DarkChem Lite v0.1.0
[M+Na]+	116.8640819	predicted	DarkChem Lite v0.1.0
[M+Na]+	116.8988819	predicted	DarkChem Lite v0.1.0
[M+Na]+	130.97664	predicted	DeepCCS 1.0 (2019)
[M+Na]+	130.97664	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	121.0 mg/mL	ALOGPS
logP	0.47	ALOGPS
logP	0.84	Chemaxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	10.4	Chemaxon
pKa (Strongest Basic)	5.43	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	2	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	46.25 Å²	Chemaxon
Rotatable Bond Count	0	Chemaxon
Refractivity	32.74 m³·mol^-1	Chemaxon
Polarizability	11.23 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 4- aminophenol

Structure for 4- aminophenol

Collision Cross Sections (CCS)