Minoxidil (CED0003995)

Record Information

Version

1.0

Creation Date

2016-05-22 04:28:28 UTC

Update Date

2026-05-14 16:36:12 UTC

Accession Number

CHEM017579

Identification

Common Name

Minoxidil

Class

Small Molecule

Description

Minoxidil is an organic compound with the chemical formula C9H15N5O and an average molecular weight of 209.25 g/mol. Minoxidil belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. Industrially, the substance is utilized as a hair fixative as well as a softener and conditioner. The compound is found in healthcare, pharmaceuticals, and veterinary products, specifically within dermatological preparations and antihypertensives. Recorded exposure routes for this compound include oral, cutaneous, topical, and extracorporeal administration. In terms of biological activity, minoxidil interacts with two recorded protein targets: Prostaglandin G/H synthase 1 (PTGS1) and the ATP-sensitive inward rectifier potassium channel 1 (KCNJ1), for which it acts as an inducer.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Alostil	ChEBI
Apo-gain	ChEBI
Loniten	ChEBI
Lonolox	ChEBI
Minoxidilum	ChEBI
Minoximen	ChEBI
Normoxidil	ChEBI
Regaine	ChEBI
Rogaine	ChEBI
Tricoxidil	ChEBI
Riup	Kegg

Chemical Formula

C₉H₁₅N₅O

Average Molecular Mass

209.248 g/mol

Monoisotopic Mass

209.128 g/mol

CAS Registry Number

38304-91-5

IUPAC Name

2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate

Traditional Name

rogaine

SMILES

NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1

InChI Identifier

InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

InChI Key

ZFMITUMMTDLWHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyrimidine
Imidolactam
Pyrimidine
Piperidine
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:6942 )
aminopyrimidine (CHEBI:6942 )
pyrimidine N-oxide (CHEBI:6942 )

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	19.9 g/L	ALOGPS
logP	1.24	ALOGPS
logP	1.3	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	14.22	ChemAxon
pKa (Strongest Basic)	4.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.63 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.74 m³·mol⁻¹	ChemAxon
Polarizability	21.93 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum	splash10-0002-6953000000-742e0f214f512eecd184	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-9432000000-6fff92eb2f75daf5b772	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0002-6953000000-742e0f214f512eecd184	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-00di-9432000000-6fff92eb2f75daf5b772	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-053u-4910000000-81354ee039c26b1c7d74	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-2960000000-6ce9f8facf6478d7f7ea	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090000000-674539ce0a58d8d1138e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-9680000000-8c6bee8b5f24585d8926	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-9610000000-44aa7ff70200e0521eef	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4j-9100000000-77920bdc992ad8a2f9bd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dl-9000000000-4d4c7019be9b77462d2e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0090000000-86dd850029e96dce7cb4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dl-0950000000-f76a21fbbfffb939b270	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-1900000000-9609dde96093ce0602dc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-3900000000-f5138ae7a1ba6d04c54a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01q9-9800000000-1a8a598ebb2e2427f97f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0920000000-226902b0b5e18eaca083	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-2960000000-6ce9f8facf6478d7f7ea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-b555cbb69de731564653	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-2890000000-2f17544c7bb461700de3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9200000000-3ba952a7983d32c46a04	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-0890000000-613fa1f07b3b2f1181c6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002b-1910000000-9433f9f82c5d6abae125	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9200000000-96830ec54208ab9a6961	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0090000000-a6c3dcb6c4a5dea3385d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-3910000000-699aec6079d9dd23a40a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9400000000-b7356fe63abaac3ab204	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0090000000-97a8ab5aa10f1b348768	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-0940000000-8ab2a87cd70096fc221c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0lxx-5900000000-cd9c1f56c3ebfeeadbed	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	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
937.0	Log mg/kg	[530:1700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
289	Antihypertensives	Healthcare, pharmaceuticals & veterinary products	Not Available
315	Dermatological preparations	Healthcare, pharmaceuticals & veterinary products	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	Histamine H4 receptor	Q91ZY1	Rattus norvegicus	Predicted (SEA)	5.0602
Click to view 3D structure	Myc proto-oncogene protein	P01109	Gallus gallus	Predicted (SEA)	1.47914
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	83.143
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	25.1453
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	211.205
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	77.7714
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	57.9198
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	513.727
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	285.084
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	348.92
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	1387.51
Click to view 3D structure	Histamine H4 receptor	Q91ZY2	Mus musculus	Predicted (SEA)	21.8756
Click to view 3D structure	Serine/threonine-protein phosphatase	Q9BPW0	Homo sapiens	Predicted (SEA)	4.9045
Click to view 3D structure	Serine/threonine-protein kinase mTOR	P42345	Humans	Predicted (SEA)	1767.02
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Q9Z1L0	Rattus norvegicus	Predicted (SEA)	79.4062
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	A0A0G2K344	Rattus norvegicus	Predicted (SEA)	59.4768
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	2682.84
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	4428.3
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	6722.05
Click to view 3D structure	Phosphodiesterase	F1MPW5	Bos taurus	Predicted (SEA)	58.6205
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	1528.18
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	2919.81
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q07422	Toxoplasma gondii	Predicted (SEA)	503.684
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	1061.79
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	P42338	Humans	Predicted (SEA)	3509.29