Metformin hydrochloride (CED0000805)

Record Information

Version

1.0

Creation Date

2016-05-22 04:23:38 UTC

Update Date

2026-04-05 16:18:16 UTC

Accession Number

CHEM017486

Identification

Common Name

Metformin hydrochloride

Class

Small Molecule

Description

Metformin hydrochloride is an organic nitrogen compound with the chemical formula C4H12ClN5 and an average molecular weight of 165.62 g/mol. Metformin hydrochloride belongs to the guanidines, a subclass of organonitrogen compounds within the organic compounds. This compound has been identified in four recorded sources, including antennas in electrical and electronic equipment, drinking water in drinking water and water supply systems, and floors and roofs in building and construction. The recorded exposure route for this substance is oral.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₁₂ClN₅

Average Molecular Mass

165.625 g/mol

Monoisotopic Mass

165.078 g/mol

CAS Registry Number

1115-70-4

IUPAC Name

1-carbamimidamido-N,N-dimethylmethanimidamide hydrochloride

Traditional Name

metformin hydrochloride

SMILES

Cl.CN(C)C(=N)NC(N)=N

InChI Identifier

InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H

InChI Key

OETHQSJEHLVLGH-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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	1.38 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-0.92	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	12.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	88.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.64 m³·mol⁻¹	ChemAxon
Polarizability	13.42 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-2a34c49713d2af5e9ab2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-2a34c49713d2af5e9ab2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-2a34c49713d2af5e9ab2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-c82a1d88e37208a2acff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-c82a1d88e37208a2acff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-c82a1d88e37208a2acff	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
910.0	Log mg/kg	[510:1600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
497	Floors	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
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	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	0.622794
Click to view 3D structure	Sodium/hydrogen exchanger 2	P48763	Rattus norvegicus	Predicted (SEA)	0.934191
Click to view 3D structure	Sodium/hydrogen exchanger 2	P50482	Oryctolagus cuniculus	Predicted (SEA)	1.40129
Click to view 3D structure	Sodium/hydrogen exchanger 1	P26431	Rattus norvegicus	Predicted (SEA)	2.17978
Click to view 3D structure	Deoxyhypusine synthase	Q9GSW0	Plasmodium falciparum	Predicted (SEA)	13.6236
Click to view 3D structure	Sodium/hydrogen exchanger 1	P23791	Oryctolagus cuniculus	Predicted (SEA)	2.02408
Click to view 3D structure	Sodium/hydrogen exchanger	Q9W6Q1	Amphiuma tridactylum	Predicted (SEA)	2.02408
Click to view 3D structure	Sodium/hydrogen exchanger 1	P19634	Humans	Predicted (SEA)	192.365
Click to view 3D structure	Urokinase-type plasminogen activator	P00749	Humans	Predicted (SEA)	2798.52
Click to view 3D structure	Isopentenyl-diphosphate Delta-isomerase	Q46822	Escherichia coli (strain K12)	Predicted (SEA)	7.70707
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	625.986
Click to view 3D structure	Polyamine oxidase 1	O64411	Zea mays	Predicted (SEA)	13.7793
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	6450.9
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	13.8572
Click to view 3D structure	S-adenosylmethionine decarboxylase proenzyme	P17708	Rattus norvegicus	Predicted (SEA)	5.13805
Click to view 3D structure	Nitric oxide synthase, inducible	P29477	Mus musculus	Predicted (SEA)	1213.12
Click to view 3D structure	Acrosin	P10323	Humans	Predicted (SEA)	406.996
Click to view 3D structure	Sodium/hydrogen exchanger 5	Q14940	Humans	Predicted (SEA)	15.0249
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	6196.49
Click to view 3D structure	Diamine oxidase [copper-containing]	P36633	Rattus norvegicus	Predicted (SEA)	8.01847
Click to view 3D structure	Diamine oxidase [copper-containing]	P19801	Humans	Predicted (SEA)	46.6317
Click to view 3D structure	Nitric oxide synthase 1	P29475	Humans	Predicted (SEA)	2113.14
Click to view 3D structure	Solute carrier family 22 member 3	O75751	Humans	Predicted (SEA)	169.633
Click to view 3D structure	Urokinase-type plasminogen activator	P06869	Mus musculus	Predicted (SEA)	299.33
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7511.05