ContaminantDB: CP-471358

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:07:29 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019444

Identification

Common Name

CP-471358

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
3-{N-[1-(dihydroxycarbonimidoyl)cyclopentyl]4-(4-fluorophenoxy)benzenesulfonamido}propanoate	Generator
3-{N-[1-(dihydroxycarbonimidoyl)cyclopentyl]4-(4-fluorophenoxy)benzenesulphonamido}propanoate	Generator
3-{N-[1-(dihydroxycarbonimidoyl)cyclopentyl]4-(4-fluorophenoxy)benzenesulphonamido}propanoic acid	Generator

Chemical Formula

C₂₁H₂₃FN₂O₇S

Average Molecular Mass

466.480 g/mol

Monoisotopic Mass

466.121 g/mol

CAS Registry Number

NOCAS_47265

IUPAC Name

3-{N-[1-(dihydroxycarbonimidoyl)cyclopentyl]4-(4-fluorophenoxy)benzenesulfonamido}propanoic acid

Traditional Name

3-{N-[1-(dihydroxycarbonimidoyl)cyclopentyl]4-(4-fluorophenoxy)benzenesulfonamido}propanoic acid

SMILES

ON=C(O)C1(CCCC1)N(CCC(O)=O)S(=O)(=O)C1=CC=C(OC2=CC=C(F)C=C2)C=C1

InChI Identifier

InChI=1S/C21H23FN2O7S/c22-15-3-5-16(6-4-15)31-17-7-9-18(10-8-17)32(29,30)24(14-11-19(25)26)21(20(27)23-28)12-1-2-13-21/h3-10,28H,1-2,11-14H2,(H,23,27)(H,25,26)

InChI Key

VHHGUBHZBLPTKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Alpha-amino acid or derivatives
Benzenesulfonamide
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Hydroxamic acid
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Organohalogen compound
Hydrocarbon derivative
Organofluoride
Organonitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organosulfur compound
Organic oxygen 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	0.073 g/L	ALOGPS
logP	1.85	ALOGPS
logP	3.45	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	136.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.9 m³·mol⁻¹	ChemAxon
Polarizability	44.64 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-1000900000-11b5920f764640bcbf6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9203800000-5cf87965eb47344025b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00vi-9200000000-cbe25b6e4d80f8fbfdb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-3f5596b6ed8984fb462c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0wmi-0122900000-d516f5562546815e4c99	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0nmi-8972100000-6747d12da1e63c4db4bb	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

9869142

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

CP-471358 (CHEM019444)

Structure for CHEM019444: CP-471358