ContaminantDB: Midafotel

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:18:12 UTC

Update Date

2026-04-15 17:15:45 UTC

Accession Number

CHEM018513

Identification

Common Name

Midafotel

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-4-[(2E)-3-Phosphonoprop-2-en-1-yl]piperazine-2-carboxylate	Generator
SDZ EAA 494	MeSH
4-(3-Phosphonoprop-2-enyl)piperazine-2-carboxylic acid	MeSH
SDZ EAA 494, (R-(e))-isomer	MeSH
D-CPP-Ene	MeSH
SDZ EAA 494, (e)-isomer	MeSH
Cppene	MeSH
3-(2-Carboxypiperazine-4-yl)-1-propenyl-1-phosphonic acid	MeSH
SDZ EAA 494, (S-(e))-isomer	MeSH

Chemical Formula

C₈H₁₅N₂O₅P

Average Molecular Mass

250.191 g/mol

Monoisotopic Mass

250.072 g/mol

CAS Registry Number

117414-74-1

IUPAC Name

(2R)-4-[(2E)-3-phosphonoprop-2-en-1-yl]piperazine-2-carboxylic acid

Traditional Name

(2R)-4-[(2E)-3-phosphonoprop-2-en-1-yl]piperazine-2-carboxylic acid

SMILES

[H]\C(CN1CCN[C@]([H])(C1)C(O)=O)=C(\[H])P(O)(O)=O

InChI Identifier

InChI=1S/C8H15N2O5P/c11-8(12)7-6-10(4-2-9-7)3-1-5-16(13,14)15/h1,5,7,9H,2-4,6H2,(H,11,12)(H2,13,14,15)/b5-1+/t7-/m1/s1

InChI Key

VZXMZMJSGLFKQI-ABVWVHJUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as d-alpha-amino acids. These are alpha amino acids which have the D-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

D-alpha-amino acids

Alternative Parents

Substituents

D-alpha-amino acid
Piperazine-2-carboxylic acid
N-alkylpiperazine
1,4-diazinane
Piperazine
Organophosphonic acid
Organophosphonic acid derivative
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organophosphorus compound
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	9.68 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.5	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.07	ChemAxon
pKa (Strongest Basic)	9.42	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	110.1 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.1 m³·mol⁻¹	ChemAxon
Polarizability	22.47 Å³	ChemAxon
Number of Rings	1	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	splash10-0udi-0390000000-f21681209a0685c4085f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0kn9-3960000000-f40a8a6d97aa6e40584a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9700000000-4bacccc8f8d6180a9c7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2190000000-033e7e545daba84801db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-8690000000-05e109a34a2bba5b51b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-7d2c67473d4cc4ad3072	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

6435801

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

Midafotel (CHEM018513)

Structure for CHEM018513: Midafotel