ContaminantDB: p-Synephrine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:14:06 UTC

Update Date

2016-11-09 01:15:34 UTC

Accession Number

CHEM017310

Identification

Common Name

p-Synephrine

Class

Small Molecule

Description

A phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+/-)-synephrine	ChEBI
1-(4-Hydroxyphenyl)-2-(methylamino)ethanol	ChEBI
1-(4-Hydroxyphenyl)-2-methylaminoethanol	ChEBI
4-Hydroxy-alpha-[(methylamino)methyl]benzenemethanol	ChEBI
beta-Methylamino-alpha-(4-hydroxyphenyl)ethyl alcohol	ChEBI
Oxedrine	ChEBI
p-Hydroxy-alpha-[(methylamino)methyl]benzyl alcohol	ChEBI
Sympatol	ChEBI
-Synephrine	Kegg
4-Hydroxy-a-[(methylamino)methyl]benzenemethanol	Generator
4-Hydroxy-α-[(methylamino)methyl]benzenemethanol	Generator
b-Methylamino-a-(4-hydroxyphenyl)ethyl alcohol	Generator
Β-methylamino-α-(4-hydroxyphenyl)ethyl alcohol	Generator
p-Hydroxy-a-[(methylamino)methyl]benzyl alcohol	Generator
p-Hydroxy-α-[(methylamino)methyl]benzyl alcohol	Generator
(+)-P-Synephrine	HMDB
(+)-Synephrine	HMDB
(+)-[(methylamino)Methyl]-benzenemethano	HMDB
Analeptin	HMDB
Parasympatol	HMDB
Simpalon	HMDB
Simpatol	HMDB
Sympaethamin	HMDB, MeSH
Sympaethamine	HMDB
Synephrine	HMDB
Synephrin	MeSH, HMDB

Chemical Formula

C₉H₁₃NO₂

Average Molecular Mass

167.205 g/mol

Monoisotopic Mass

167.095 g/mol

CAS Registry Number

94-07-5

IUPAC Name

4-[1-hydroxy-2-(methylamino)ethyl]phenol

Traditional Name

synephrine

SMILES

CNCC(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3

InChI Key

YRCWQPVGYLYSOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Organic oxygen compound
Aromatic alcohol
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:29081 )
ethanolamines (CHEBI:29081 )
phenethylamine alkaloid (CHEBI:29081 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	18.6 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.071	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	9.76	ChemAxon
pKa (Strongest Basic)	9.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.25 m³·mol⁻¹	ChemAxon
Polarizability	18.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-014i-0900000000-e033087fd86dbd769b28	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014i-0900000000-e033087fd86dbd769b28	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-0900000000-c295e3a3035d15a699ee	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-2790000000-3975fb57a4851efa17dd	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014i-1890000000-ddb8778ef0aef4591f0d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-0b89ec1502bbf0bb1879	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-006x-9150000000-b5f2dbddba7baed4d774	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0002-0900000000-87218af459df32d035bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0002-0900000000-dd62606af13291e0de32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0udi-0900000000-279ae142a098a2d8cfbb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0udi-0900000000-35c196c82d47f666eb5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9600000000-b52451ff9bd8a3887bba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-0c3a8e5c03a6dfd08667	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9700000000-3f120631d0bab91d44b4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0k9l-3900000000-6c610eef126262adfcb6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0k9l-2900000000-5d02f910ae0ae85cd74f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-0e740a4914c01adc1331	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0f7c-3900000000-8999539f6d5a8d3758f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-f4b3f4b27d9ca7224d4b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9500000000-4ba94de2c8f5e98a4e2f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-1900000000-4355e00e21057ebd01c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-0900000000-a8d55f47d1721c88e142	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uxr-0900000000-eb318fdbbcefb5c0f42b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01c3-8900000000-750750ed3b7c777f8966	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-73b64b38d378f6d409bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-2900000000-a2fc7c196d4cb2205cd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-b3081d3e77cf948c0bab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-59284684d3d1f5845efb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0q29-1900000000-eccd6882ea86aed6f824	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7900000000-2f829c6bfc720e526453	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1900000000-832cda2fe5651203ce37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0avl-2900000000-6a789e30e9999b4391e7	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum