ContaminantDB: Metformin hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:23:38 UTC

Update Date

2016-11-09 01:15:36 UTC

Accession Number

CHEM017486

Identification

Common Name

Metformin hydrochloride

Class

Small Molecule

Description

A hydrochloride resulting from the reaction of metformin with one molar equivalent of hydrogen chloride.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Dimethylbiguanide hydrochloride	ChEBI
1,1-Dimethylbiguanide monohydrochloride	ChEBI
Dimethylbiguanide hydrochloride	ChEBI
Glucophage	ChEBI
Metformin HCL	ChEBI
Metformin monohydrochloride	ChEBI
Metiguanide monohydrochloride	ChEBI
N,N-Dimethylbiguanide hydrochloride	ChEBI
N1,N1-Dimethylbiguanide	ChEBI
Dimethylbiguanidine	MeSH
Dimethylguanylguanidine	MeSH
HCL, Metformin	MeSH
Hydrochloride, metformin	MeSH
Metformin	MeSH

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

Description

belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Biguanides

Alternative Parents

Substituents

Biguanide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	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	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-2a34c49713d2af5e9ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-2a34c49713d2af5e9ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-2a34c49713d2af5e9ab2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-c82a1d88e37208a2acff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-c82a1d88e37208a2acff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-c82a1d88e37208a2acff	Spectrum