Dopamine hydrochloride (CED0000584)

Record Information

Version

1.0

Creation Date

2016-05-22 03:26:44 UTC

Update Date

2026-04-05 17:26:51 UTC

Accession Number

CHEM016303

Identification

Common Name

Dopamine hydrochloride

Class

Small Molecule

Description

Dopamine hydrochloride is an organic compound with the chemical formula C8H12ClNO2 and an average molecular weight of 189.64 g/mol. Dopamine hydrochloride belongs to the benzenediols, a subclass of phenols within the organic compounds. It is further classified as a benzenoid. This substance has been recorded as being found in or released from electrical and electronic equipment, specifically antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Actopamin	Kegg
Intropin	Kegg
4-(2-Aminoethyl)-1,2-benzenediol	MeSH
Hydrochloride, dopamine	MeSH
3,4-Dihydroxyphenethylamine	MeSH
Dopamine	MeSH
3,4 Dihydroxyphenethylamine	MeSH
Hydroxytyramine	MeSH

Chemical Formula

C₈H₁₂ClNO₂

Average Molecular Mass

189.639 g/mol

Monoisotopic Mass

189.056 g/mol

CAS Registry Number

62-31-7

IUPAC Name

4-(2-aminoethyl)benzene-1,2-diol hydrochloride

Traditional Name

dopamine hydrochloride

SMILES

Cl.NCCC1=CC(O)=C(O)C=C1

InChI Identifier

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

InChI Key

CTENFNNZBMHDDG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Catecholamines and derivatives

Alternative Parents

Substituents

Catecholamine
Phenethylamine
2-arylethylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Amine
Hydrochloride
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	7.43 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	0.03	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	9.27	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	43.25 m³·mol⁻¹	ChemAxon
Polarizability	16.21 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-7affed0f70d9b97192c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-7affed0f70d9b97192c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-7affed0f70d9b97192c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-4e4a225d0a19e95807da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-4e4a225d0a19e95807da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-4e4a225d0a19e95807da	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2297.0	Log mg/kg	[1300:4100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	13.4679
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	20.3186
Click to view 3D structure	cyclic AMP phosphoprotein	Q712U5	Rattus norvegicus	Predicted (SEA)	0.0778492
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	11.2103
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	10.8989
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	24.8339
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	6.92858
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	18.9952
Click to view 3D structure	Trace amine-associated receptor 5	O14804	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	63.6028
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	18.3724
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	2.41333
Click to view 3D structure	Alpha-synuclein	P37840	Humans	Predicted (SEA)	1.01204
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	19.2288
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P16050	Humans	Predicted (SEA)	0.311397
Click to view 3D structure	Lysine-specific demethylase 4E	B2RXH2	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	32.541
Click to view 3D structure	Aspartyl aminopeptidase	Q8I2J3	Plasmodium falciparum 3D7	Predicted (SEA)	0.0778492
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	35.3435
Click to view 3D structure	Alpha-2A adrenergic receptor	Q01338	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Alpha-2C adrenergic receptor	Q01337	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	0.934191
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	29.0378
Click to view 3D structure	Trypanothione reductase	P39040	Crithidia fasciculata	Predicted (SEA)	0.778492