ContaminantDB: Eflornithine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:18:57 UTC

Update Date

2026-04-05 23:29:17 UTC

Accession Number

CHEM018534

Identification

Common Name

Eflornithine hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Difluoromethylornithine	MeSH
MDL71,782 a	MeSH
Eflornithine monohydrochloride, monohydrate	MeSH
alpha Difluoromethyl ornithine	MeSH
Eflornithine	MeSH
Vaniqa	MeSH
alpha-Difluoromethylornithine	MeSH
MDL-71,782 a	MeSH
Ornidyl	MeSH
alpha-Difluoromethyl ornithine	MeSH
DL-alpha-Difluoromethylornithine	MeSH
alpha Difluoromethylornithine	MeSH
MDL 71,782 a	MeSH
Ornithine, alpha-difluoromethyl	MeSH
DL alpha Difluoromethylornithine	MeSH
DL-alpha-Difluoromethylornithine HCL	ChEMBL
Eflornithine hydrocloride	ChEMBL
Eflornithine HCL	ChEMBL
DL-a-Difluoromethylornithine HCL	Generator
DL-α-difluoromethylornithine HCL	Generator
Women first brand OF eflornithine hydrochloride	MeSH
Eflornithine hydrochloride	MeSH
Hydrochloride, eflornithine	MeSH
Monohydrochloride, monohydrate eflornithine	MeSH
2,5-Diamino-2-(difluoromethyl)pentanoate hydrochloride	Generator

Chemical Formula

C₆H₁₃ClF₂N₂O₂

Average Molecular Mass

218.630 g/mol

Monoisotopic Mass

218.063 g/mol

CAS Registry Number

96020-91-6

IUPAC Name

Not Available

Traditional Name

vaniqa hydrochloride

SMILES

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

InChI Identifier

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

InChI Key

VKDGNNYJFSHYKD-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 acid
Fatty acyl
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Alkyl fluoride
Hydrochloride
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

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	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	15.76 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-0090000000-c1e1ddf1f33d9a430886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0090000000-c1e1ddf1f33d9a430886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0090000000-c1e1ddf1f33d9a430886	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-cde62da76d08dbbdda76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-cde62da76d08dbbdda76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0090000000-cde62da76d08dbbdda76	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

57004

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Eflornithine hydrochloride (CHEM018534)

Structure for CHEM018534: Eflornithine hydrochloride