Bovine Metabolome Database: Showing metabocard for 2-Aminophenol (BMDB0109695)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-06 19:41:21 UTC

Update Date

2020-05-07 14:45:38 UTC

BMDB ID

BMDB0109695

Secondary Accession Numbers

None

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

Chemical Formula

C₆H₇NO

Average Molecular Weight

109.1259

Monoisotopic Molecular Weight

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 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0udi-2940000000-25ee431a814318b5cd43	View in MoNA
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-00di-1391000000-c7b790c4abd26562c515	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a59-9500000000-64a0083db1618cc2d030	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0930000000-dca6cf7ac4a910fdb060	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-0491000000-cee860404b79a1d6aa74	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-0a4i-0900000000-a46bd7617baf2869204e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03fr-9700000000-bb6fb8e53538176fc3a7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03dl-9600000000-a6223641aa5dc0380c02	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014l-9000000000-9a3dae6cbb045cbf75c3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-9bb70b310c6146ff4a8a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-9000000000-db35f1e1ead0bce0ccea	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03di-2900000000-58d470a79c69d9474181	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-3900000000-b3cb0ba9cdf9ed8d746d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-e58857d4114340490af9	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-7900000000-6a7bea3115d2f232655f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6x-9000000000-9088e18b362fd9670013	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-37cb1b0b0fd858785030	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-40c5580a05dd72323647	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9200000000-5a42eb6db939ab0337f7	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-7900000000-518eb832be87964ec0c6	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental)	Not Available	View in JSpectraViewer