ContaminantDB: Denopamine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:20:25 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018564

Identification

Common Name

Denopamine

Class

Small Molecule

Description

Denopamine (INN) is a cardiotonic drug which acts as a β1 adrenergic receptor agonist. It is used in the treatment of angina and may also have potential uses in the treatment of congestive heart failure and for clearing pulmonary oedema. It is marketed in Japan under the brand name Kalgut (カルグート) and available as tablets of 5 and 10 mg, and 5% fine granules.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Kalgut	Kegg
(3,4-Dimethoxyphenethylaminomethyl)-4-hydroxybenzyl alcohol	MeSH
1-(p-Hydroxyphenyl)-2-((3,4-dimethoxyphenethyl)amino)ethanol	MeSH

Chemical Formula

C₁₈H₂₃NO₄

Average Molecular Mass

317.385 g/mol

Monoisotopic Mass

317.163 g/mol

CAS Registry Number

71771-90-9

IUPAC Name

4-[(1R)-2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-1-hydroxyethyl]phenol

Traditional Name

kalgut

SMILES

[H][C@](O)(CNCCC1=CC(OC)=C(OC)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1

InChI Key

VHSBBVZJABQOSG-INIZCTEOSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

Dimethoxybenzene
O-dimethoxybenzene
Phenethylamine
Anisole
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Secondary alcohol
1,2-aminoalcohol
Secondary amine
Ether
Secondary aliphatic amine
Organic oxygen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic alcohol
Amine
Organopnictogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	0.056 g/L	ALOGPS
logP	2.2	ALOGPS
logP	1.55	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	9.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	70.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	89.54 m³·mol⁻¹	ChemAxon
Polarizability	34.75 Å³	ChemAxon
Number of Rings	2	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-0209000000-2ddce2d5cc19929fbbc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0913000000-9640bd148233c71453a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-d5259a989d1ce5844ca0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0229000000-586c82d1b4baa8c5f9ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-015a-0944000000-58c96f6b349cf8be61f7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dl-2910000000-c13c472825298988a479	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Denopamine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5311064

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Denopamine (CHEM018564)

Structure for CHEM018564: Denopamine