ContaminantDB: Flurofamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:16:06 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018464

Identification

Common Name

Flurofamide

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
EU-4534flurfamide	ChEMBL
N-(Diaminophosphinyl)-4-fluorobenzamide	MeSH
Flurfamide	MeSH
Flurofamide	MeSH

Chemical Formula

C₇H₉FN₃O₂P

Average Molecular Mass

217.140 g/mol

Monoisotopic Mass

217.042 g/mol

CAS Registry Number

70788-28-2

IUPAC Name

N-(diaminophosphoryl)-4-fluorobenzamide

Traditional Name

flurofamide

SMILES

NP(N)(=O)NC(=O)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C7H9FN3O2P/c8-6-3-1-5(2-4-6)7(12)11-14(9,10)13/h1-4H,(H5,9,10,11,12,13)

InChI Key

QWZFVMCWPLMLTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
Benzoyl
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Organic phosphoric acid amide
Organic phosphoric acid derivative
Carboxylic acid derivative
Organofluoride
Organooxygen compound
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.52 g/L	ALOGPS
logP	0.25	ALOGPS
logP	-0.76	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	98.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.71 m³·mol⁻¹	ChemAxon
Polarizability	18.29 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	splash10-014i-0190000000-d0f64a690f04c48260ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-9340000000-bed9e1c640b1c309a948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9100000000-69340a17f72fb384eb5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0490000000-d353695cb855e75d7b1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kb-9550000000-011c3ac745f8d2aa125c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00or-9200000000-c86f548e8e3fae7791c9	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

51173

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

Flurofamide (CHEM018464)

Structure for CHEM018464: Flurofamide