ContaminantDB: eflornithine

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:31:42 UTC

Update Date

2016-11-09 01:23:23 UTC

Accession Number

CHEM045632

Identification

Common Name

eflornithine

Class

Small Molecule

Description

A fluoroamino acid that is ornithine substituted by a difluoromethyl group at position 2.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
alpha-(Difluoromethyl)-DL-ornithine	ChEBI
alpha-Difluoromethylornithine	ChEBI
DFMO	ChEBI
a-(Difluoromethyl)-DL-ornithine	Generator
Α-(difluoromethyl)-DL-ornithine	Generator
a-Difluoromethylornithine	Generator
Α-difluoromethylornithine	Generator
DL alpha Difluoromethylornithine	HMDB
DL-alpha-Difluoromethylornithine	HMDB
Difluoromethylornithine	HMDB
Eflornithine hydrochloride	HMDB
Eflornithine monohydrochloride, monohydrate	HMDB
Hydrochloride, eflornithine	HMDB
MDL 71,782 a	HMDB
MDL-71,782 a	HMDB
MDL71,782 a	HMDB
Monohydrochloride, monohydrate eflornithine	HMDB
Ornidyl	HMDB
Ornithine, alpha-difluoromethyl	HMDB
Vaniqa	HMDB
Women first brand OF eflornithine hydrochloride	HMDB
alpha Difluoromethyl ornithine	HMDB
alpha Difluoromethylornithine	HMDB
alpha-Difluoromethyl ornithine	HMDB

Chemical Formula

C₆H₁₂F₂N₂O₂

Average Molecular Mass

182.171 g/mol

Monoisotopic Mass

182.087 g/mol

CAS Registry Number

70052-12-9

IUPAC Name

2,5-diamino-2-(difluoromethyl)pentanoic acid

Traditional Name

vaniqa

SMILES

NCCCC(N)(C(F)F)C(O)=O

InChI Identifier

InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)

InChI Key

VLCYCQAOQCDTCN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Branched fatty acid
Halogenated fatty acid
Fatty acyl
Fatty acid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl fluoride
Primary amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
Organic nitrogen compound
Alkyl halide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fluoroamino acid (CHEBI:41948 )

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	50 g/L	ALOGPS
logP	-2	ALOGPS
logP	-2.9	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	2.19	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	89.34 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.73 m³·mol⁻¹	ChemAxon
Polarizability	15.8 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001r-9200000000-bd932d11510b4f6052c3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0900000000-df91c4b4acdcbe7cee41	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00xr-0900000000-9a7e6cedd31e8d4feff3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-0900000000-83896c5cd4b28a1aeb5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-4900000000-3d4818a740257594aecb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00e9-9300000000-3f52c4f986a5917af0ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00s9-0900000000-21f06544fe5b82dc9f6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-3900000000-b3a5d607f81ba4096072	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9700000000-c946d993b687b450be4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-daa89b1062f5a2b00e07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01q9-0900000000-7fc456041c4ea3e820dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05br-9800000000-ee634358be91082fcdc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01b9-0900000000-f13026cd01d8309115a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-0900000000-f229426deb2b0c03b362	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-0f901073d7c7951fdd1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-223a8894224fa8dea5ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-9600000000-700f94cba4b0ba9da5a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-7900000000-a6346c91e0d22a00e867	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