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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:29 UTC

HMDB ID

HMDB0001169

Secondary Accession Numbers

HMDB01169

Metabolite Identification

Common Name

4-Aminophenol

Description

4-Aminophenol, also known as 4-aminobenzenol or 4-hydroxyaniline, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 4-Aminophenol has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make 4-aminophenol a potential biomarker for the consumption of these foods. 4-Aminophenol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 4-Aminophenol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Aminobenzenol	ChEBI
4-Hydroxyaniline	ChEBI
p-Aminophenol	ChEBI
p-Hydroxyaniline	ChEBI
4-Aminophenol conjugate monoacid	MeSH
4-Aminophenol hydrochloride	MeSH
4-Aminophenol monopotassium salt	MeSH
4-Aminophenol monosodium salt	MeSH
4-Aminophenol sulfate	MeSH
4-Aminophenol sulfate (2:1)	MeSH
4-Aminophenol, 18O-labeled	MeSH
4-Aminophenol, 3H-labeled	MeSH
4-Aminophenol, ion(1+)	MeSH
p-Aminophenol phosphate	MeSH
Para-aminophenol	MeSH
1-amino-4-Hydroxybenzene	HMDB
4-amino-1-Hydroxybenzene	HMDB
Activol	HMDB
Aminophenol	HMDB
Energol	HMDB
Fouramine P	HMDB
P-Hydroxyphenylamine	HMDB
Paramidophenol	HMDB
Paranol	HMDB
4-Aminophenol	KEGG

Chemical Formula

C₆H₇NO

Average Molecular Weight

109.1259

Monoisotopic Molecular Weight

109.052763851

IUPAC Name

4-aminophenol

Traditional Name

aminophenol

CAS Registry Number

123-30-8

SMILES

NC1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

PLIKAWJENQZMHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

P-aminophenol
Aniline or substituted anilines
Aminophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

aminophenol (CHEBI:17602 )
a phenol (CPD-259 )

Ontology

Physiological effect

Health effect

Observation

Nervous system disorder

Coma (HMDB: HMDB0001169)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 7612209)

Tissue

Epithelium

Epidermis (HMDB: HMDB0001169)

Organ

Spleen (HMDB: HMDB0001169)

Excreta

Biofluid or Excreta

Urine (PMID: 19309105)

Cellular substructure

Cytoplasm (HMDB: HMDB0001169)
Extracellular (HMDB: HMDB0001169)

Route of exposure

Parenteral

Inhalation (HMDB: HMDB0001169)

Enteral

Ingestion (HMDB: HMDB0001169)

Source

Exogenous

Exogenous (HMDB: HMDB0001169)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Endogenous

Endogenous (HMDB: HMDB0001169)

Process

Naturally occurring process

Biological process

Biochemical pathway

Asthma (HMDB: HMDB0001169)

Role

Biological role

Metabolite (HMDB: HMDB0001169)
Metabolite (HMDB: HMDB0001169)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187.50 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Boiling Point	187.5 °C	Not Available
Water Solubility	16 mg/mL	Not Available
LogP	0.04	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	121 g/L	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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	120.984	31661259
DarkChem	[M-H]-	117.701	31661259
AllCCS	[M+H]+	123.78	32859911
AllCCS	[M-H]-	120.376	32859911
DeepCCS	[M+H]+	122.37	30932474
DeepCCS	[M-H]-	119.1	30932474
DeepCCS	[M-2H]-	155.904	30932474
DeepCCS	[M+Na]+	130.977	30932474
AllCCS	[M+H]+	123.8	32859911
AllCCS	[M+H-H2O]+	118.8	32859911
AllCCS	[M+NH4]+	128.4	32859911
AllCCS	[M+Na]+	129.7	32859911
AllCCS	[M-H]-	120.4	32859911
AllCCS	[M+Na-2H]-	122.9	32859911
AllCCS	[M+HCOO]-	125.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.58 minutes	32390414
Predicted by Siyang on May 30, 2022	9.276 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.38 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	800.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	329.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	81.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	203.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	68.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	259.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	253.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	679.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	61.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	691.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	246.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	530.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	443.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	136.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Aminophenol	NC1=CC=C(O)C=C1	2619.5	Standard polar	33892256
4-Aminophenol	NC1=CC=C(O)C=C1	1311.4	Standard non polar	33892256
4-Aminophenol	NC1=CC=C(O)C=C1	1261.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Aminophenol,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(N)C=C1	1354.4	Semi standard non polar	33892256
4-Aminophenol,1TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O)C=C1	1535.1	Semi standard non polar	33892256
4-Aminophenol,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1	1536.0	Semi standard non polar	33892256
4-Aminophenol,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1	1512.7	Standard non polar	33892256
4-Aminophenol,2TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C=C1	1567.2	Standard polar	33892256
4-Aminophenol,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(O)C=C1)[Si](C)(C)C	1616.4	Semi standard non polar	33892256
4-Aminophenol,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(O)C=C1)[Si](C)(C)C	1694.9	Standard non polar	33892256
4-Aminophenol,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=C(O)C=C1)[Si](C)(C)C	1691.0	Standard polar	33892256
4-Aminophenol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1583.1	Semi standard non polar	33892256
4-Aminophenol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1618.3	Standard non polar	33892256
4-Aminophenol,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1522.5	Standard polar	33892256
4-Aminophenol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(N)C=C1	1570.2	Semi standard non polar	33892256
4-Aminophenol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C=C1	1769.8	Semi standard non polar	33892256
4-Aminophenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2005.0	Semi standard non polar	33892256
4-Aminophenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1975.7	Standard non polar	33892256
4-Aminophenol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	1856.5	Standard polar	33892256
4-Aminophenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2085.4	Semi standard non polar	33892256
4-Aminophenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	2122.1	Standard non polar	33892256
4-Aminophenol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	1875.2	Standard polar	33892256
4-Aminophenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2298.6	Semi standard non polar	33892256
4-Aminophenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2252.6	Standard non polar	33892256
4-Aminophenol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	1922.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol EI-B (Non-derivatized)	splash10-0a4i-6900000000-9c5bfea7a6ff3c845001	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol EI-B (Non-derivatized)	splash10-0pe9-9300000000-8ff47e2157f6fbfe6754	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol GC-EI-TOF (Non-derivatized)	splash10-0f79-1890000000-c8247060f46131c693d1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol GC-EI-TOF (Non-derivatized)	splash10-03di-1927000000-b873199d9ac85605a4df	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol EI-B (Non-derivatized)	splash10-0a4i-6900000000-9c5bfea7a6ff3c845001	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol EI-B (Non-derivatized)	splash10-0pe9-9300000000-8ff47e2157f6fbfe6754	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol GC-EI-TOF (Non-derivatized)	splash10-0f79-1890000000-c8247060f46131c693d1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Aminophenol GC-EI-TOF (Non-derivatized)	splash10-03di-1927000000-b873199d9ac85605a4df	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5900000000-e64da39e73e3c0ea696c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenol GC-MS (1 TMS) - 70eV, Positive	splash10-060r-6900000000-2c6cd652b49e26ce3fce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Aminophenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9700000000-00bffb48fd955696bccc	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminophenol Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-03di-3900000000-906f96b14dfdad2310de	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminophenol Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-014i-9000000000-d56be0077647bc66e962	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminophenol Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-014i-9000000000-937794addf5b73c988e9	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminophenol LC-ESI-QFT , positive-QTOF	splash10-03di-2900000000-1d20b6ad92e8fe4dcb55	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminophenol 35V, Positive-QTOF	splash10-03di-2900000000-5950ca2352822bea4a01	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Aminophenol 35V, Positive-QTOF	splash10-02tc-9300000000-3524fecaa931f284564b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 10V, Positive-QTOF	splash10-03di-0900000000-da3b2114d9298a0363e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 20V, Positive-QTOF	splash10-03di-1900000000-b43943b1e137b2912b0f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 40V, Positive-QTOF	splash10-00lr-9000000000-8ca8655366b90d8f42df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 10V, Negative-QTOF	splash10-0a4i-0900000000-28f35dbe83fee57d4a70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 20V, Negative-QTOF	splash10-0a4i-0900000000-6aa4cd1a9d2a859fa70b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 40V, Negative-QTOF	splash10-0a7i-9300000000-177dcaf10b9e95cb409c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 10V, Positive-QTOF	splash10-03di-0900000000-c89e2460dc3caf4abe05	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 20V, Positive-QTOF	splash10-014i-9100000000-b0a8e0715ece78a9716d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 40V, Positive-QTOF	splash10-0159-9000000000-aed714f11873786e9c3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 10V, Negative-QTOF	splash10-0a4i-0900000000-875d8abd6f6773a40634	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 20V, Negative-QTOF	splash10-0a4i-0900000000-875d8abd6f6773a40634	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Aminophenol 40V, Negative-QTOF	splash10-0f6x-9200000000-17afc5bcee8bb56bc9e8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	2012-12-04	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Epidermis
Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	10.00 (0.03-20.00) uM	Adult (>18 years old)	Both	Normal	7612209	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	19309105	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022462

KNApSAcK ID

Not Available

Chemspider ID

392

KEGG Compound ID

C02372

BioCyc ID

CPD-259

BiGG ID

Not Available

Wikipedia Link

4-Aminophenol

METLIN ID

6051

PubChem Compound

403

PDB ID

Not Available

ChEBI ID

17602

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1198931

References

Synthesis Reference

Zhu, Jianliang; Yang, Ying; Xu, Jinlai; Gu, Zhiqiang; Zhang, Xiaowei; Zheng, Zhigang; Li, Jianlin; Hao, Xiangyang. Method for preparation of p-aminophenol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 6 pp.

Material Safety Data Sheet (MSDS)

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General References

Lampinen M, Bondesson U, Fredriksson E, Hedeland M: Validation of a method for quantification of ketobemidone in human plasma with liquid chromatography-tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2003 Jun 15;789(2):347-54. [PubMed:12742125 ]
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Showing metabocard for 4-Aminophenol (HMDB0001169)

MOL for HMDB0001169 (4-Aminophenol)

3D MOL for HMDB0001169 (4-Aminophenol)

3D SDF for HMDB0001169 (4-Aminophenol)

3D-SDF for HMDB0001169 (4-Aminophenol)

PDB for HMDB0001169 (4-Aminophenol)

3D PDB for HMDB0001169 (4-Aminophenol)

SMILES for HMDB0001169 (4-Aminophenol)

INCHI for HMDB0001169 (4-Aminophenol)

Structure for HMDB0001169 (4-Aminophenol)

3D Structure for HMDB0001169 (4-Aminophenol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra