ContaminantDB: Octopamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:41:59 UTC

Update Date

2016-11-09 01:15:41 UTC

Accession Number

CHEM017860

Identification

Common Name

Octopamine

Class

Small Molecule

Description

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
4-(2R-AMINO-1-hydroxyethyl)phenol	ChEBI
Octopamine	ChEBI
p-Hydroxyphenylethanolamine	ChEBI
1-(4-Hydroxyphenyl)-2-aminoethanol	Kegg
(RS)-Octopamine	HMDB
1-(P-Hydroxyphenyl)-2-aminoethanol	HMDB
2-amino-1-(4-Hydroxyphenyl)ethanol	HMDB
4-Hydroxyphenethanolamine	HMDB
4-[2-amino-1-Hydroxyethyl]phenol	HMDB
Analet	HMDB
DL-Octopamine	HMDB
ND 50	HMDB
Norden	HMDB
Norphen	HMDB
Norsympathol	HMDB
Norsympatol	HMDB, MeSH
Norsynephrine	HMDB, MeSH
Norton	HMDB
Racemic octopamine	HMDB
alpha-(Aminoethyl)-4-hydroxybenzenemethanol	MeSH, HMDB
4-Octopamine	MeSH, HMDB
Para-octopamine	MeSH, HMDB
p-Octopamine	MeSH

Chemical Formula

C₈H₁₁NO₂

Average Molecular Mass

153.178 g/mol

Monoisotopic Mass

153.079 g/mol

CAS Registry Number

104-14-3

IUPAC Name

4-[(1R)-2-amino-1-hydroxyethyl]phenol

Traditional Name

norden

SMILES

NCC(O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2

InChI Key

QHGUCRYDKWKLMG-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
Organic nitrogen compound
Hydrocarbon derivative
Aromatic alcohol
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

octopamine (CHEBI:44715 )

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	17.2 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	-0.32	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	42.47 m³·mol⁻¹	ChemAxon
Polarizability	16.13 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	View
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0udi-1930000000-aeaf6668117443b652df	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-00di-2920000000-eac0ee43846f06375f09	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9400000000-7bd2825323961e7e77a7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2900000000-81a0f8885218fb70dd7d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-001i-0900000000-993e2ed88ef6cbd70af4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udr-1900000000-db9b6f4a61c3daf758f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-016u-9100000000-ab8781f9f83be81adeb9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-834d8be6be1cb4372469	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-cad28f34e88b55e5386e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-d9fcac2c9c4b72086177	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-3900000000-2328bc9b1f20887cb47f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-9c737b155bef78929325	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-2900000000-44c1b16abed2a7b9fbe2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-14e1257cd6b54b3edba2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-6383cc12ce7bc89e4f00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0f79-1900000000-ab9f3df8e957a181137d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-4327ddc1b08ae5983dc0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-3900000000-c9ca46ecce749dab367a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-c744792bb2c0286e1b13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-7331ac4385d3eba8ce49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0900000000-cbccb6320d8f104128fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0900000000-a5726285752e737a522c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-7900000000-b95d97e585c7372180c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-147fc77ef53334009935	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ul0-0900000000-b6f38730ffcfd9e9109c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-d36206e8975bc1966b3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-0900000000-c03df9235598a17ae503	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-1900000000-c93e89c01e85cd1dda77	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-6900000000-1d918dbc915a91967696	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