ContaminantDB: Proxazole citrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:40:30 UTC

Update Date

2016-11-09 01:16:06 UTC

Accession Number

CHEM019981

Identification

Common Name

Proxazole citrate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Toness	Kegg
Proxazole citric acid	Generator
Proxazole	MeSH
Pirecin	MeSH
Proxazole, (+-)-isomer	MeSH
Proxazole, (+)-isomer	MeSH
Proxazole, (-)-isomer	MeSH
3-(alpha-Ethylbenzyl)-5-(2-diethylaminoethyl)- 1,2,4-oxadiazole	MeSH
Propazoline	MeSH
3 alpha-Phenylpropyl-5 beta- diethylaminoethyl-1,2,4-oxadiazole	MeSH
N,N-Diethyl-2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethanamine;2-hydroxypropane-1,2,3-tricarboxylate	Generator
2-Hydroxypropane-1,2,3-tricarboxylate
diethyl({2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethyl})amine

Chemical Formula

C₂₃H₃₃N₃O₈

Average Molecular Mass

479.530 g/mol

Monoisotopic Mass

479.227 g/mol

CAS Registry Number

132-35-4

IUPAC Name

2-hydroxypropane-1,2,3-tricarboxylic acid; diethyl({2-[3-(1-phenylpropyl)-1,2,4-oxadiazol-5-yl]ethyl})amine

Traditional Name

citric acid; toness

SMILES

OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(C1=NOC(CCN(CC)CC)=N1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H25N3O.C6H8O7/c1-4-15(14-10-8-7-9-11-14)17-18-16(21-19-17)12-13-20(5-2)6-3;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11,15H,4-6,12-13H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

WFAULHLDTDDABL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Phenylpropane
Tricarboxylic acid or derivatives
Aralkylamine
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
1,2,4-oxadiazole
Azole
Heteroaromatic compound
Oxadiazole
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.088 g/L	ALOGPS
logP	3.79	ALOGPS
logP	4.06	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	87.26 m³·mol⁻¹	ChemAxon
Polarizability	34.24 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	splash10-001i-0000900000-2f5d5057b3527c6d4475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-2f5d5057b3527c6d4475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000900000-2f5d5057b3527c6d4475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-5864418ce958c2e68344	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-5864418ce958c2e68344	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-5864418ce958c2e68344	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

8589

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

Proxazole citrate (CHEM019981)

Structure for CHEM019981: Proxazole citrate