MiMeDB: Showing metabocard for 2-Aminophenol (MMDBc0000717)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 18:53:26 UTC

Update Date

2024-10-10 00:21:43 UTC

Metabolite ID

MMDBc0000717

Metabolite Identification

Common Name

2-Aminophenol

Description

2-Aminophenol, also known as 2-aminobenzenol or 2-hydroxyaniline, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. 2-Aminophenol is a strong basic compound (based on its pKa). 2-Aminophenol exists in all living organisms, ranging from bacteria to humans. 2-Aminophenol is a potentially toxic compound. The aminophenol which has the single amino substituent located ortho to the phenolic -OH group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Aminobenzenol	ChEBI
2-Hydroxyaniline	ChEBI
O-Aminophenol	ChEBI
O-Hydroxyaniline	ChEBI
ortho-Aminophenol	MeSH
2-Aminophenol, ion (1+)	MeSH
2-Aminophenol, hydrochloride	MeSH
2-Aminophenol, monopotassium salt	MeSH
2-Aminophenol, monosodium salt	MeSH

Molecular Formula

C₆H₇NO

Average Mass

109.1259

Monoisotopic Mass

109.052763851

IUPAC Name

2-aminophenol

Traditional Name

2-aminophenol

CAS Registry Number

Not Available

SMILES

NC1=CC=CC=C1O

InChI Identifier

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

InChI Key

CDAWCLOXVUBKRW-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

O-aminophenol
Aniline or substituted anilines
Aminophenol
1-hydroxy-4-unsubstituted benzenoid
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:18112 )
a phenol (2-AMINOPHENOL )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	116 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.84	ChemAxon
logS	0.02	ALOGPS
pKa (Strongest Acidic)	10.35	ChemAxon
pKa (Strongest Basic)	4.52	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	11.16 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0udi-2940000000-25ee431a814318b5cd43	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-00di-1391000000-c7b790c4abd26562c515	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9500000000-64a0083db1618cc2d030	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0930000000-dca6cf7ac4a910fdb060	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-0491000000-cee860404b79a1d6aa74	2017-09-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0a4i-0900000000-a46bd7617baf2869204e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03fr-9700000000-bb6fb8e53538176fc3a7	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03dl-9600000000-a6223641aa5dc0380c02	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014l-9000000000-9a3dae6cbb045cbf75c3	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-9bb70b310c6146ff4a8a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-9000000000-db35f1e1ead0bce0ccea	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-2900000000-58d470a79c69d9474181	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-3900000000-b3cb0ba9cdf9ed8d746d	2017-09-14	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-e58857d4114340490af9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7900000000-6a7bea3115d2f232655f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9000000000-9088e18b362fd9670013	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-37cb1b0b0fd858785030	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-40c5580a05dd72323647	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-5a42eb6db939ab0337f7	2016-08-03	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-7900000000-518eb832be87964ec0c6	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental)		2014-09-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Proteobacteria	3	Human ; Human supragingival plaque; Human feces
Bacteria	Actinobacteria	2

Exposure Sources

Source Type	Activity	Data Source	Reference
Drugs	Antimicrobial	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Domestics	Not Available	U.S. Environmental Protection Agency	CompTox
Cosmetics	Not Available	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0240309

DrugBank ID

DB01726

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB093591

KNApSAcK ID

C00007533

Chemspider ID

Not Available

KEGG Compound ID

C01987

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Aminophenol

METLIN ID

Not Available

PubChem Compound

5801

PDB ID

Not Available

ChEBI ID

18112

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 2-Aminophenol (MMDBc0000717)

MOL for #<Metabolite:0x00007fdb44b97c48>

3D MOL for #<Metabolite:0x00007fdb44b97c48>

3D SDF for #<Metabolite:0x00007fdb44b97c48>

3D-SDF for #<Metabolite:0x00007fdb44b97c48>

PDB for #<Metabolite:0x00007fdb44b97c48>

3D PDB for #<Metabolite:0x00007fdb44b97c48>

SMILES for #<Metabolite:0x00007fdb44b97c48>

INCHI for #<Metabolite:0x00007fdb44b97c48>

Structure for #<Metabolite:0x00007fdb44b97c48>

3D Structure for #<Metabolite:0x00007fdb44b97c48>