ContaminantDB: PB-7

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:07:50 UTC

Update Date

2016-11-09 01:22:47 UTC

Accession Number

CHEM042723

Identification

Common Name

PB-7

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
2-(4-{[(1-tert-butyl-5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)sulfanyl]methyl}phenyl)-2-methylpropanoate	Generator
2-(4-{[(1-tert-butyl-5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)sulphanyl]methyl}phenyl)-2-methylpropanoate	Generator
2-(4-{[(1-tert-butyl-5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)sulphanyl]methyl}phenyl)-2-methylpropanoic acid	Generator
2-[4-(1-Tert-butyl-5-chloro-6-oxo-1,6-dihydropyridazine-4-ylthiomethyl)phenyl]isobutyrate	Generator

Chemical Formula

C₁₉H₂₃ClN₂O₃S

Average Molecular Mass

394.910 g/mol

Monoisotopic Mass

394.112 g/mol

CAS Registry Number

118910-83-1

IUPAC Name

2-(4-{[(1-tert-butyl-5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)sulfanyl]methyl}phenyl)-2-methylpropanoic acid

Traditional Name

2-(4-{[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanyl]methyl}phenyl)-2-methylpropanoic acid

SMILES

CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C(O)=O)=C(Cl)C1=O

InChI Identifier

InChI=1S/C19H23ClN2O3S/c1-18(2,3)22-16(23)15(20)14(10-21-22)26-11-12-6-8-13(9-7-12)19(4,5)17(24)25/h6-10H,11H2,1-5H3,(H,24,25)

InChI Key

NJUKOAUUDPMBRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aryl thioether
Pyridazinone
Alkylarylthioether
Aryl chloride
Aryl halide
Pyridazine
Vinylogous thioester
Heteroaromatic compound
Lactam
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Thioether
Sulfenyl compound
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organopnictogen 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	0.0011 g/L	ALOGPS
logP	4.3	ALOGPS
logP	4.4	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.24 m³·mol⁻¹	ChemAxon
Polarizability	41.93 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0409000000-90014ccc4c46244ca8ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05r0-0679000000-480f591fb6dc59a132f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015i-4950000000-289864a93ba9680e0fd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-8f41786f2a2aa16f645b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-1759000000-57df962c952339778eef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05dr-4900000000-f0218d4bb1183a6948f4	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

14372649

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

PB-7 (CHEM042723)

Structure for CHEM042723: PB-7