ContaminantDB: Phenformin

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:23:37 UTC

Update Date

2016-11-09 01:17:26 UTC

Accession Number

CHEM022201

Identification

Common Name

Phenformin

Class

Small Molecule

Description

A biguanide hypoglycemic agent with actions and uses similar to those of metformin. Although it is generally considered to be associated with an unacceptably high incidence of lactic acidosis, often fatal, it is still available in some countries. (From Martindale, The Extra Pharmacopoeia, 30th ed, p290)

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DBI	ChEBI
Fenformina	ChEBI
Phenformine	ChEBI
Phenforminum	ChEBI
beta-Pebg	HMDB
beta-Phenethybiguanide	HMDB
beta-Phenethylbiguanide	HMDB
Fenformin	HMDB
N-Phenethylbiguanide hydrochloride	HMDB
PEDG	HMDB
Phenethylbiguanide hydrochloride	HMDB
Phenethyldiguanide	HMDB
Phenformin HCL	HMDB
Phenformin hydrochloride	HMDB
Phenformine HCL	HMDB
Phenoformine hydrochloride	HMDB
Phenylethylbiguanide	HMDB

Chemical Formula

C₁₀H₁₅N₅

Average Molecular Mass

205.260 g/mol

Monoisotopic Mass

205.133 g/mol

CAS Registry Number

114-86-3

IUPAC Name

1-carbamimidamido-N-(2-phenylethyl)methanimidamide

Traditional Name

phenethylbiguanide

SMILES

NC(=N)NC(=N)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)

InChI Key

ICFJFFQQTFMIBG-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
Benzenoid
Monocyclic benzene moiety
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Imine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

biguanides (CHEBI:8064 )

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	0.23 g/L	ALOGPS
logP	-0.72	ALOGPS
logP	0.83	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	11.97	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	97.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.72 m³·mol⁻¹	ChemAxon
Polarizability	22.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9500000000-7aebea06c77102624638	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-9400000000-2d44b89cb35caa8af343	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-9200000000-84c6ee46a948d9683d21	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0bt9-4090000000-5c08dc77a8ac5fd63dec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-08fr-9160000000-ca1343aa62b10814e8cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-08fr-9600000000-5ec2ed0dee0ef942d15c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-08fr-9500000000-313e09ee1de7b1248635	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-08fr-9160000000-b3cdd4f6083050612a03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-9300000000-2d44b89cb35caa8af343	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0bt9-4890000000-b88f4fe8b0b311cf8c17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-4900000000-41c5dc8a4d45a1c0e6a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114l-9600000000-ee92cef524c70103d29b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3920000000-7e451374685fe10f76c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h90-4900000000-532805a64addc685b93c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-9300000000-85a7cc68d5a3c3790ab6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1290000000-cc97f925ae19c10ad8c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-4900000000-d7923d1935590026b497	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9600000000-b122e284c40b1ce21dd5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0w29-1690000000-cd872022fe30b41c7d30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9310000000-4ae82fa61b7ad3d18992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-11fec908bf9434b85d4e	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum