ContaminantDB: Hordenine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:29:18 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018730

Identification

Common Name

Hordenine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[2-(Dimethylamino)ethyl]phenol	ChEBI
N,N-Dimethyl-2-(4-hydroxyphenyl)ethylamine	ChEBI
N,N-Dimethyl-4-hydroxy-beta-phenethylamine	ChEBI
N,N-Dimethyltyramine	ChEBI
p-(2-Dimethylaminoethyl)phenol	ChEBI
N,N-Dimethyl-4-hydroxy-b-phenethylamine	Generator
N,N-Dimethyl-4-hydroxy-β-phenethylamine	Generator
Hordenine hydrochloride	HMDB
Hordenine sulfate (2:1)	HMDB
Hordenine sulfate (1:1)	HMDB
4-(2-Dimethylaminoethyl)phenol	HMDB
Anhalin	HMDB
Anhaline	HMDB
Cactine	HMDB
Eremursine	HMDB
Hordenin	HMDB
Hordetin	HMDB
N,N-Dimethyl-p-hydroxyphenethylamine	HMDB
Ordenina	HMDB
Ordenine	HMDB
p-Hydroxy-N,N-dimethylphenethylamine	HMDB
p-[2-(Dimethylamino)ethyl]phenol	HMDB
Peyocactine	HMDB

Chemical Formula

C₁₀H₁₅NO

Average Molecular Mass

165.232 g/mol

Monoisotopic Mass

165.115 g/mol

CAS Registry Number

539-15-1

IUPAC Name

4-[2-(dimethylamino)ethyl]phenol

Traditional Name

hordenine

SMILES

CN(C)CCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3

InChI Key

KUBCEEMXQZUPDQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenethylamine alkaloid (CHEBI:5764 )
Tyramine derivatives (C06199 )

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	29.7 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.63	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	9.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.34 m³·mol⁻¹	ChemAxon
Polarizability	19.35 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9500000000-acdc91b4203b177fc754	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-9310000000-734c4e2c455b97372774	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 11V, negative	splash10-0a4i-0900000000-a2d459701f761877da82	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-0900000000-31d50de8a8a2bed634a1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-a31932c1e05061756730	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-7837d9fdc06599e5e477	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ , positive	splash10-0uvo-9900000000-130b6ae804451c70f74f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-00xr-0900000000-25885270de2c1836c33b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 30V, positive	splash10-0096-9500000000-8b84d5e79a70fa3d426a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 50V, positive	splash10-00dl-8900000000-31b039648b094d1219b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 6V, positive	splash10-00xr-0900000000-25885270de2c1836c33b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 3V, positive	splash10-014i-0900000000-af85ba014415bf9af025	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 4V, positive	splash10-014i-0900000000-35709636b966d858c147	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 6V, positive	splash10-014i-0900000000-cb918f599a55448f67b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 8V, positive	splash10-014i-0900000000-2c71ef92063a1e597ef9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 9V, positive	splash10-01b9-0900000000-4a5dab8033ea67d49fed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 11V, positive	splash10-00xr-0900000000-ceea75c15d32fbdad6b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 13V, positive	splash10-00di-0900000000-0786df40672ae99b4702	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 14V, positive	splash10-00di-0900000000-739407a14a5e392c93bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 16V, positive	splash10-00di-0900000000-ea6d249aa8c9a2734603	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 18V, positive	splash10-00di-0900000000-95ea20554b9c70cfdb04	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 19V, positive	splash10-00di-0900000000-840ccb1e804c5f2bd859	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 21V, positive	splash10-00di-1900000000-b5bd97221f7577432dff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 23V, positive	splash10-00di-1900000000-4e1722b74214bbe8fb5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 24V, positive	splash10-00di-2900000000-ace89f936dcba1a15015	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 26V, positive	splash10-00di-3900000000-1c1e33c685a2bab4ba2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT 28V, positive	splash10-00dl-4900000000-77c74c5dbd9c018c64f5	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