Milk Composition Database: Showing metabocard for 4-Aminophenol (BMDB0001169)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:41:57 UTC

Update Date

2020-05-11 20:53:16 UTC

MCDB ID

BMDB0001169

Secondary Accession Numbers

BMDB01169

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 exists as a solid, possibly soluble (in water), and a very strong basic compound (based on its pKa) molecule. 4-Aminophenol is a potentially toxic compound.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

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 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	187.5 °C	Not Available
Water Solubility	16 mg/mL	Not Available
LogP	0.04	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-9c5bfea7a6ff3c845001	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pe9-9300000000-8ff47e2157f6fbfe6754	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f79-1890000000-c8247060f46131c693d1	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-1927000000-b873199d9ac85605a4df	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-6900000000-9c5bfea7a6ff3c845001	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0pe9-9300000000-8ff47e2157f6fbfe6754	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f79-1890000000-c8247060f46131c693d1	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-03di-1927000000-b873199d9ac85605a4df	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-5900000000-e64da39e73e3c0ea696c	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-060r-6900000000-2c6cd652b49e26ce3fce	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-3900000000-906f96b14dfdad2310de	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-014i-9000000000-d56be0077647bc66e962	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9000000000-937794addf5b73c988e9	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-2900000000-1d20b6ad92e8fe4dcb55	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-2900000000-5950ca2352822bea4a01	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-02tc-9300000000-3524fecaa931f284564b	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-da3b2114d9298a0363e7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-1900000000-b43943b1e137b2912b0f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9000000000-8ca8655366b90d8f42df	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-28f35dbe83fee57d4a70	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-6aa4cd1a9d2a859fa70b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a7i-9300000000-177dcaf10b9e95cb409c	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-c89e2460dc3caf4abe05	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9100000000-b0a8e0715ece78a9716d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-9000000000-aed714f11873786e9c3a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-875d8abd6f6773a40634	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-875d8abd6f6773a40634	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9200000000-17afc5bcee8bb56bc9e8	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9700000000-00bffb48fd955696bccc	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, experimental)	Not Available	2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)	Not Available	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental)	Not Available	2014-09-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	2012-12-05	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 29565828	details

External Links

HMDB ID

HMDB0001169

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

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)

Download (PDF)

General References

Pan L, Yu J, Mi Z, Mo L, Jin H, Yao C, Ren D, Menghe B: A Metabolomics Approach Uncovers Differences between Traditional and Commercial Dairy Products in Buryatia (Russian Federation). Molecules. 2018 Mar 22;23(4). pii: molecules23040735. doi: 10.3390/molecules23040735. [PubMed:29565828 ]

Showing metabocard for 4-Aminophenol (BMDB0001169)

Structure for BMDB0001169 (4-Aminophenol)