ContaminantDB: Phosphodiesterase

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:32:30 UTC

Update Date

2016-11-09 01:18:08 UTC

Accession Number

CHEM025676

Identification

Common Name

Phosphodiesterase

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate ethyl ester	Generator

Chemical Formula

C₁₄H₁₅N₃O₄

Average Molecular Mass

289.287 g/mol

Monoisotopic Mass

289.106 g/mol

CAS Registry Number

Not Available

IUPAC Name

ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate

Traditional Name

ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate

SMILES

CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

InChI Key

MSYGAHOHLUJIKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Nitrobenzene
Nitroaromatic compound
Pyrazole-4-carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Heteroaromatic compound
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.11 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.69	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	1.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.26 m³·mol⁻¹	ChemAxon
Polarizability	29.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-004i-8790000000-e1f51488944eb57e3806	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-106cdfd6904dfec5c8ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0090000000-71625042c6c51926ef02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-4190000000-69b5d11b9fc041a2eef5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-b294d3ce3172ba43ae64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1090000000-e053a9acd7d2671b6eef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-f9849de265a5412559fc	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

DB01959

HMDB ID

HMDB0256476

FooDB ID

FDB004687

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

571205

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Phosphodiesterase (CHEM025676)

Structure for CHEM025676: Phosphodiesterase