Methoxamine hydrochloride (CED0005687)

Record Information

Version

1.0

Creation Date

2016-05-22 05:19:53 UTC

Update Date

2026-04-05 17:28:36 UTC

SynCED ID

CED0005687

Secondary Accession Numbers

CHEM018550

Identification

Common Name

Methoxamine hydrochloride

Class

Small Molecule

Description

Methoxamine hydrochloride belongs to the methoxybenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is classified as a benzenoid with the formula C11H18ClNO3 and an average molecular weight of 247.72 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Vasoxyl	Kegg
Methoxamine	MeSH
Metoxamine wellcome	MeSH
Wellcome brand OF methoxamine hydrochloride	MeSH
Wellcome, metoxamine	MeSH
Vasoxine	MeSH
Methoxamedrin	MeSH
Hydrochloride, methoxamine	MeSH
Vasoxin	MeSH
glaxo Wellcome brand 1 OF methoxamine hydrochloride	MeSH
glaxo Wellcome brand 2 OF methoxamine hydrochloride	MeSH
Vasylox	MeSH

Chemical Formula

C₁₁H₁₈ClNO₃

Average Molecular Mass

247.720 g/mol

Monoisotopic Mass

247.098 g/mol

CAS Registry Number

61-16-5

IUPAC Name

2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride

Traditional Name

methoxamine hydrochloride

SMILES

Cl.COC1=CC(C(O)C(C)N)=C(OC)C=C1

InChI Identifier

InChI=1S/C11H17NO3.ClH/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3;/h4-7,11,13H,12H2,1-3H3;1H

InChI Key

YGRFXPCHZBRUKP-UHFFFAOYSA-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

P-dimethoxybenzene
Dimethoxybenzene
Phenylpropane
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Ether
Primary amine
Hydrochloride
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxygen compound
Alcohol
Aromatic alcohol
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	9.21 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.57	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	9.28	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.84 m³·mol⁻¹	ChemAxon
Polarizability	22.74 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
LC-MS/MS	LC-MS/MS Spectrum	splash10-03ds-2900000000-4e3b668dc33a6ae265a6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03ds-2900000000-4e3b668dc33a6ae265a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-07e5539ffbbb86c9773d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-07e5539ffbbb86c9773d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-07e5539ffbbb86c9773d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-804e44189a948caaad9a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-804e44189a948caaad9a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0090000000-804e44189a948caaad9a	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
506.0 Log mg/kg [280:900]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000712	Combination Pens?Combination pens, which typically contain both ink and additional functionalities such as highlighters or stylus tips, may contribute to synthetic chemical contamination primarily through their ink formulations and plastic components.	Paper, pulp & fiber products	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.611 Statistical Significance 0.0255 Supporting Reference Compounds 376 E-value 198.282
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.611 Statistical Significance 0.0265 Supporting Reference Compounds 487 E-value 206.69
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.362 Statistical Significance 0.0453 Supporting Reference Compounds 823 E-value 352.579
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.362 Statistical Significance 0.064 Supporting Reference Compounds 955 E-value 498.624
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.611 Statistical Significance 0.0194 Supporting Reference Compounds 208 E-value 151.417
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.341 Statistical Significance 0.0085 Supporting Reference Compounds 136 E-value 66.1718
Click to view 3D structure	Aldo-keto reductase family 1 member C3	P42330	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.341 Statistical Significance 0.0057 Supporting Reference Compounds 57 E-value 44.4519
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.362 Statistical Significance 0.0525 Supporting Reference Compounds 541 E-value 408.708
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.326 Statistical Significance 0.0079 Supporting Reference Compounds 88 E-value 61.5009
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.326 Statistical Significance 0.0062 Supporting Reference Compounds 77 E-value 48.6558
Click to view 3D structure	Alpha-2B adrenergic receptor	P19328	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.611 Statistical Significance 0.0013 Supporting Reference Compounds 30 E-value 10.0426
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.326 Statistical Significance 0.077 Supporting Reference Compounds 793 E-value 599.128
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.362 Statistical Significance 0.0773 Supporting Reference Compounds 953 E-value 601.541
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.341 Statistical Significance 0.0187 Supporting Reference Compounds 201 E-value 145.578
Click to view 3D structure	Aldo-keto reductase family 1 member C2	P52895	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.341 Statistical Significance 0.0061 Supporting Reference Compounds 40 E-value 47.1766
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.611 Statistical Significance 0.0105 Supporting Reference Compounds 105 E-value 82.0531
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.308 Statistical Significance 0.0564 Supporting Reference Compounds 472 E-value 439.303
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.308 Statistical Significance 0.0472 Supporting Reference Compounds 407 E-value 367.137
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.4 Statistical Significance 0.0053 Supporting Reference Compounds 63 E-value 40.9487
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.362 Statistical Significance 0.0764 Supporting Reference Compounds 686 E-value 594.846
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.291 Low confidence Statistical Significance 0.0066 Supporting Reference Compounds 156 E-value 51.0691
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.45 Statistical Significance 6.30e-04 Supporting Reference Compounds 40 E-value 4.9045
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.375 Applicability Domain 0.45 Statistical Significance 0.0066 Supporting Reference Compounds 185 E-value 51.6919
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.333 Applicability Domain 0.4 Statistical Significance 0.022 Supporting Reference Compounds 380 E-value 171.424
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.327 Applicability Domain 0.45 Statistical Significance 0.0032 Supporting Reference Compounds 66 E-value 24.7561